Showing papers by "Reza Kia published in 2009"

{6,6′-Dieth­oxy-2,2′-[2,2-dimethyl­propane-1,3-diylbis(nitrilo­methyl­idyne)]diphenolato}nickel(II) monohydrate

Abstract: In the title complex, [Ni(C23H28N2O4)]·H2O, the NiII ion is coordinated by the N2O2 unit of the tetra­dentate Schiff base ligand in a slightly distorted planar geometry. The asymmetric unit of the title compound comprises one complex mol­ecule and a water mol­ecule of crystallization. The H atoms of the water mol­ecule make bifurcated inter­molecular hydrogen bonds with the O atoms of the phenolate and eth­oxy groups with R12(5) and R12(6) ring motifs, which may, in part, influence the mol­ecular configuration. The dihedral angle between the two benzene rings is 31.43 (5)°. The crystal structure is further stabilized by inter­molecular C—H⋯O and C—H⋯π inter­actions, which link neighbouring mol­ecules into one-dimensional extended chains along the a axis. An inter­esting feature of the crystal structure is the short inter­molecular C⋯C [3.3044 (14) A] contact which is shorter than the sum of the van der Waals radii.

{6,6′-Dimeth­oxy-2,2′-[2,2-dimethyl­propane-1,3-diylbis(nitrilo­methyl­idyne)]diphenolato}nickel(II) 1.78-hydrate

Abstract: In the title complex, [Ni(C21H24N2O4)]·1.78H2O, the NiII ion has a slightly distorted planar geometry, coordinated by the two N and two O atoms of the tetra­dentate Schiff base ligand, with a mean deviation of 0.272 A from the NiN2O2 plane. The N and O donor atoms are mutually cis. The dihedral angle between two benzene rings of the ligand is 38.86 (8)°. There are also three solvent water mol­ecules, two of which lie across different crystallographic twofold rotation axes; one of these is partially occupied with a refined occupancy factor of 0.570 (7). The water mol­ecules are linked together as tetra­mers in R22(8) ring motifs, which also connect two neighbouring mol­ecules of the complex through a network of O—H⋯O hydrogen bonds. The crystal structure is further stabilized by inter­molecular C—H⋯O and C—H⋯π inter­actions, which link neighbouring mol­ecules into extended chains along the b axis. Other inter­esting features of the crystal structure are the short inter­molecular C⋯C [3.204 (3)–3.365 (3) A] and the C⋯O [3.199 (2)–3.205 (2) A] contacts which are shorter than the sum of the van der Waals radii of these atoms.

{[Pb(PDT)4][PbBr3]2}n: Aggregation of Novel Discrete Cationic Lead(II) Complexes with an Anionic 1D Coordination Polymer

Abstract: The compound {[Pb(PDT)4][PbBr3]2}n (1) (PDT = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine) was synthesized and characterized by elemental analyses, IR and 1H NMR spectroscopy and thermal gravimetric analysis. The crystal structure of 1 showsthat the compound consists of a cationic lead(II) complex, [Pb(PDT)4]2+, and an anionic lead(II) 1D coordination polymer, [(PbBr3)–]n. The coordination numbers of PbII in cationic complexes and anionic polymers are eight for PbN8, and six for PbBr6, respectively, with “stereo-chemically inactive” electron lone pairs, and the coordination spheres are holodirected. To the best of our knowledge, this compound is the first example of the aggregation of a discrete cationic lead(II) complex with an anionic 1D bromoplumbate coordination polymer that was characterized by X-ray structural analysis.

6,6'-Dieth-oxy-2,2'-[4,5-dimethyl-o-phenyl-enebis(nitrilo-methyl-idyne)]diphenol-ethanol-water (1/1/1).

Abstract: The title bis-Schiff base compound, C26H28N2O4·C2H6O·H2O, crystallizes as an ethanol and water solvate. Strong intra­molecular O—H⋯N hydrogen bonds generate S(6) ring motifs. The water H atoms form bifurcated O—H⋯(O,O) inter­molecular hydrogen bonds with the O atoms of the hydroxyl and eth­oxy groups with R12(5) ring motifs, which may, in part, influence the mol­ecular configuration. The dihedral angles between the central benzene ring and the two outer benzene rings of the Schiff base mol­ecule are 5.64 (8) and 44.78 (9)°. The crystal structure is further stabilized by inter­molecular C—H⋯O and π–π inter­actions [centroid–centroid distances = 3.6139 (11)–3.7993 (11) A].

5-Diethyl-amino-2-[(E)-(4-methyl-3-nitro-phenyl)-imino-meth-yl]phenol: a redetermination.

Abstract: The title compound, C18H21N3O3, is a potential bidentate Schiff base ligand. The whole mol­ecule is disordered with a refined site-occupancy ratio of 0.567 (4):0.433 (4) and not just one ethyl group as reported previously [Sarojini et al. (2007). Acta Cryst. E63, o4782–o4782]. Using the whole mol­ecule disorder, R values are much smaller than those published. An intra­molecular O—H⋯N hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The dihedral angle between the mean plane of the two benzene rings (major component) is 9.0 (5)°. The crystal structure shows short C⋯C [3.189 (15)–3.298 (12) A] and C⋯O [2.983 (5)–3.149 (13) A] contacts. Inter­molecular C—H⋯O inter­actions link neighbouring mol­ecules into dimers with R22(18) motifs. In the crystal structure, these dimers are linked together by inter­molecular C—H⋯O inter­actions into one-dimensional extended chains along the b axis. The crystal structure is further stabilized by inter­molecular π–π stacking inter­actions [centroid–centroid distances = 3.458 (8)–3.691 (6) A].

2-(3-Chloro-phen-yl)-4,5-dihydro-1H-imidazole.

Abstract: In the title compound, C9H9ClN2, a substituted imidazoline, the six- and five-membered rings are twisted from each other, making a dihedral angle of 17.07 (5)°. In the crystal structure, a short Cl⋯Cl [3.3540 (3) A] inter­action is observed. Neighbouring mol­ecules are linked together by inter­molecular N—H⋯N hydrogen bonds into a one-dimensional infinite chain along the [101] direction and short Cl⋯Cl contacts link the chains into a three-dimensional network. There is also a significant π-stacking inter­action between the planar sections of the six- and five-membered rings.

2-(1,3-Dithian-2-yl)-1,3-dithiane-2-carbaldehyde.

Abstract: The asymmetric unit of the title compound, C9H14OS4, comprises two crystallographically independent mol­ecules with similar conformations. In each mol­ecule, an intra­molecular C—H⋯O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. All of the six-membered dithia­cyclo­hexane rings adopt chair conformations. The crystal structure is stabilized by four inter­molecular C—H⋯O and one C—H⋯S inter­action.

2-p-Tolyl-4,5-dihydro-1H-imidazole.

Abstract: In the mol­ecule of the title compound, C10H12N2, the six- and five-membered rings are almost co-planar, forming a dihedral angle of 3.56 (8)°. In the crystal structure, neighbouring mol­ecules are linked together by inter­molecular N—H⋯N hydrogen bonds into one-dimensional infinite chains along the c axis. The crystal structure, is further stabilized by weak inter­molecular C—H⋯π and π–π stacking [centroid–centroid distance = 3.8892 (9) A] inter­actions.

2-(1H-Benzoimidazol-2-yl)-6-ethoxy­phenol

Abstract: The title Schiff base compound, C15H14N2O2, consists of two crystallographically independent mol­ecules, A and B. Mol­ecule A is almost planar, whereas mol­ecule B is slightly twisted, the dihedral angles between the benzimidazole group and the benzene rings being 2.65 (12) and 13.17 (15)°, respectively. The methyl group of mol­ecule B is disordered over two positions, with a refined site-occupancy ratio of 0.581 (7):0.419 (7). In each mol­ecule, intra­molecular O—H⋯N hydrogen bonds generate S(6) ring motifs. In the crystal structure, both types of mol­ecules are linked via inter­molecular bifurcated N—H⋯O hydrogen bonds into one-dimensional extended chains along [010] and form R12(5) ring motifs. The crystal structure is further stabilized by inter­molecular C—H⋯π and π–π inter­actions [centroid–centroid distances = 3.4758 (16)–3.596 (2) A].

N,N'-Bis(2-hydr-oxy-3-eth-oxybenzyl-idene)butane-1,4-diamine.

Abstract: The title Schiff base compound, C22H28N2O4, lies across a crystallographic inversion centre and adopts an E configuration with respect to the C=N bond Pairs of weak inter­molecular C—H⋯O inter­actions link neighbouring mol­ecules into dimers with an R22(28) ring motif The crystal structure is stabilized by inter­molecular C—H⋯π inter­actions An intramolecular O—H⋯N hydrogen bond occurs

2-[1-(2-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-6-methoxyphenol monohydrate.

Abstract: The asymmetric unit of the title compound, C22H20N2O4·H2O, comprises a substituted benzimidazole molecule and a water mol­ecule of crystallization. The dihedral angles between the benzimidazole ring system and the two outer benzene rings are 16.54 (4) and 86.13 (4)°. The dihedral angle between the two hydr­oxy-substituted benzene rings is 82.20 (5)°. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds, involving the hydr­oxy groups and water mol­ecules, form R44(8) ring motifs, and link symmetry-related mol­ecules into extended chains along the c axis. The crystal structure is further stabilized by weak inter­molecular C—H⋯O hydrogen bonds, weak C—H⋯π and π–π stacking [centroid–centroid = 3.6495 (6)–3.7130 (6) A] inter­actions. Intra­molecular O—H⋯O and O—H⋯N inter­actions are also present.

A second tricilinc polymorph of 6,6'-dieth-oxy-2,2'-[propane-1,2-diylbis(nitrilo-methyl-idyne)]diphenol.

Abstract: The title Schiff base compound, C21H26N2O4, is a second triclinic polymorph of a previously reported room-temperature structure [Jia (2009). Acta Cryst. E65, o646]. Strong intra­molecular O—H⋯N hydrogen bonds generate S(6) ring motifs. Inter­molecular C—H⋯O inter­actions link neighbouring mol­ecules into dimers with an R22(16) ring motif. The mean planes of the two benzene rings are almost perpendicular to each other, making a dihedral angle of 88.24 (5)°. An inter­esting feature of the crystal structure is the intermolecular short C⋯O [3.1878 (13) A] contact which is shorter than the sum of the van der Waals radii of the relevant atoms. The crystal structure is further stabilized by inter­molecular C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.7414 (6) A]. The structure has a stereogenic centre but the space group is centrosymmetric, so the mol­ecule exists as a racemate.

4-[1-(4-Cyano-benz-yl)-1H-benzimidazol-2-yl]benzonitrile.

Abstract: In the title compound, C22H14N4, a new substituted benzimidazole, three inter­molecular C—H⋯N inter­actions link neighbouring mol­ecules into different dimers with R22(12), R22(8) and R22(24) ring motifs. A fourth C—H⋯N inter­action links neighbouring mol­ecules along the c axis. There is also a short inter­molecular contact between the azomethine (C=N) segment of the benzimidazole ring and one of the C atoms of a neighbouring benzene ring [N⋯C = 3.191 (5), C⋯C = 3.364 (6) A], which links the mol­ecules along the a axis. The two cyano­benzene rings are almost perpendicular to each other, with an inter­planar angle of 87.70 (7)°. The dihedral angles between the mean planes of the benzimidazole ring and the two outer benzene rings are 36.27 (16) and 86.70 (16)°. In the crystal structure, mol­ecules are stacked down the a axis with centroid–centroid distances of 3.906 (2)–3.912 (2) A and inter­planar distances of 3.5040 (17) and 3.6235 (17) A.

6,6′-Dimeth­oxy-2,2′-[p-phenyl­ene­bis(nitrilo­methyl­idyne)]diphenol chloro­form disolvate

Abstract: The title compound, C22H20N2O4·2CHCl3, a new Schiff base compound, lies across a crystallographic inversion centre. An intra­molecular O—H⋯N hydrogen bond generates a six-membered ring, producing an S(6) ring motif. Inter­molecular bifurcated C—H⋯O hydrogen bonds involving the two O atoms of the Schiff base ligand and the H atom of the chloro­form solvent of crystallization, generate an R21(5) ring motif. The crystal structure is stabilized by inter­molecular C—H⋯π and π–π inter­actions [centroid to centroid distance = 3.6158 (10) A]. In the crystal structure, mol­ecules are stacked down the c axis.

fac-[N,N'-Bis(3-chloro-2-fluoro-benzyl-idene)ethyl-enediamine]bromido-tri-carbonyl-rhenium(I).

Abstract: In the title compound, [ReBr(C16H12Cl2F2N2)(CO)3], the Re atom is in a slightly distorted octa­hedral coordination environment with the three carbonyl ligands having a fac configuration. The diimine ligand is equatorial and is bonded to the Re centre in an N,N′-bidentate chelating fashion, with a bite angle of 77.7 (2)°. The dihedral angle between the two benzene rings is 88.7 (6)°. In the crystal structure, there are F⋯O [2.856 (9) A], Cl⋯C [3.150 (8) A] and O⋯C [2.984 (10) A] contacts which are shorter than the sum of the van der Waals radii for these atoms. In addition, symmetry-related mol­ecules are linked via inter­molecular C—H⋯O, C—H⋯Br and the F⋯O inter­actions into one-dimensional chains extending along the a axis. The crystal structure is further stabilized by inter­molecular π–π inter­actions [centroid–centroid distance = 3.571 (5) A].

1,4-Bis(fluoro-meth-yl)benzene.

Abstract: The title compound, C8H8F2, lies across a crystallographic inversion centre. The structure features short C⋯F [2.8515 (18) A] and F⋯F [2.490 (4) A] contacts, which are significantly shorter than the sum of the van der Waals radii of these atoms. The F atom and methyl­ene H atoms are disordered over two positions with a site-occupancy ratio of 0.633 (3):0.367 (3). In the crystal structure, inter­molecular C—H⋯F inter­actions link neighboring mol­ecules into infinite chains along the b axis. In addition, C—H⋯π inter­actions link these mol­ecules along [10\overline{1}], forming a two-dimensional network parallel to (101).

{6,6′-Diethoxy-2,2′-[4,5-dimethyl-o-phenylenebis(nitrilomethylidyne)]di­phenolato}nickel(II) dihydrate

Abstract: In the title complex, [Ni(C26H26N2O4)]·2H2O, the NiII ion, lying on a twofold crystallographic rotation axis, has a square-planar geometry, being coordinated by the N2O2 unit of the tetra­dentate Schiff base ligand. The asymmetric unit of the title compound comprises one-half of the complex mol­ecule and one of the water mol­ecules of crystallization. The water H atoms form bifurcated O—H⋯(O,O) hydrogen bonds with the O atoms of the phenolato and eth­oxy groups with R12(5) and R12(6) ring motifs. The dihedral angle between the central benzene ring and the two outer benzene rings are 4.07 (11) and 3.99 (12)°. The dihedral angle between the two O–Ni–N coordination planes is only 0.77 (11)°. In the crystal structure, the mol­ecules are linked together into extended chains along the c axis by inter­molecular O—H⋯O and C—H⋯O inter­actions. An inter­esting feature of the crystal structure is a short inter­molecular C ⋯ C [3.355 (3) A] contact, which is shorter than the sum of the van der Waals radii. The crystal structure may be further stabilized by inter­molecular π–π inter­actions [centroid–centroid distances in the range 3.5758 (13)–3.6337 (13) A].

2-(4,5-Dihydro-1H-imidazol-2-yl)­pyridine

Abstract: In the mol­ecule of the title compound, C8H9N3, a new imidazoline derivative, the six- and five-membered rings are slightly twisted away from each other, forming a dihedral angle of 796 (15)° In the crystal structure, neighbouring mol­ecules are linked together by inter­molecular N—H⋯N hydrogen bonds into extended one-dimensional chains along the a axis The pyridine N atom is in close proximity to a carbon-bound H atom of the imidazoline ring, with an H⋯N distance of 270 A, which is slightly shorter than the sum of the van der Waals radii of these atoms (275 A) The crystal structure is further stabilized by inter­molecular C—H⋯π and π–π inter­actions (centroid-to-centroid distance 3853 A)

(E)-N′-(4-Bromo­benzyl­idene)-p-toluene­sulfonohydrazide

Abstract: In the title compound, C14H13BrN2O2S, a novel sulfonamide derivative, inter­molecular N—H⋯O and C—H⋯O hydrogen bonds link neighbouring mol­ecules into different dimers along the b axis, generating R22(8) and R22(16) ring motifs. The dihedral angle between the benzene rings is 82.39 (13)°. The crystal structure is further stabilized by inter­molecular π–π stacking inter­actions [centroid–centroid distances = 3.867 (2)–3.9548 (8) A].

Tetra­ethyl­ammonium l-malate 1.36-hydrate

Abstract: The asymmetric unit of the title compound, C8H20N+·C4H5O5−·1.36H2O, contains two independent ion pairs, with similar conformations, and three water mol­ecules of crystallization, one water mol­ecule haing a site-occupancy factor of 0.721 (5). Intra­molecular O—H⋯O hydrogen bonds, involving the hydr­oxy groups and an O atom of each carboxyl­ate anion, generate five-membered rings involving S(5) ring motifs. In the crystal structure, mol­ecules are linked together by water mol­ecules through four-membered O—H⋯O—H⋯O—H inter­actions to form one-dimensional infinite chains along the a axis. Since the mol­ecules are also linked into one-dimensional infinite chains along the b axis, mol­ecular sheets parallel to the (001) plane are created. Overall, the crystal structure is stabilized by two intra­molecular O—H⋯O hydrogen bonds, nine inter­molecular O—H⋯O and ten C—H⋯O hydrogen bonds.

(E)-N'-(4-Chloro-benzyl-idene)-p-toluene-sulfonohydrazide 0.15-hydrate.

Abstract: The asymmetric unit of the title compound, C14H13ClN2O2S·0.15H2O, a novel sulfonamide derivative, comprises two crystallographically independent mol­ecules (A and B) and a water mol­ecule of crystallization, which is partially occupied. One of the mol­ecules (B) is disordered over two positions (B and C) with refined site occupancies of 0.605 (10) and 0.395 (10). The dihedral angles between the two benzene rings in mol­ecules A, B and C are 67.8 (3), 74.6 (5) and 84.96 (11)°, respectively. In the crystal structure, inter­molecular N—H⋯O and C—H⋯O hydrogen bonds link the components of the asymmetric unit. The crystal structure is further stabilized by inter­molecular π–π inter­actions [centroid–centroid distances = 3.4518 (10)–3.5859 (10) A].

(E)-N'-(3,3-Diphenyl-allyl-idene)-p-toluene-sulfonohydrazide.

Abstract: In the title compound, C22H20N2O2S, the mol­ecule adopts a twisted E configuration around the C=N bond. The two phenyl rings are twisted from each other, making a dihedral angle of 78.00 (12)°. The methyl-substituted benzene ring makes dihedral angles of 32.37 (14) and 69.70 (12)° with the two phenyl rings. In the crystal structure, mol­ecules are linked into extended chains along the b axis through inter­molecular N—H⋯O hydrogen bonds.

[N,N′-Bis(4-chlorobenzylidene)-2,2-dimethylpropane-1,3-diamine-κ2N,N′]iodidocopper(I)

Abstract: The mol­ecule of the title compound, [CuI(C19H20Cl2N2)], lies across a crystallographic mirror plane. The coordination around the copper centre is distorted trigonal planar, with a bite angle of 94.40 (7)°. A six-membered chelate ring is formed by the coordination of iminic N atoms of the bidentate ligand to the CuI atom, adopting a chair conformation. This conformation is required if the local symmetry of the metal coordination site is in accordance with a mirror plane that passes through the metal atom normal to the line connecting the N atoms. The dihedral angle between the benzene rings is 78.66 (5)°. The crystal structure is stabilized by weak inter­molecular C—H⋯π inter­actions, which link the mol­ecules into chains along the b axis.

N-Cyclo-heptyl-idene-N'-(2,4-dinitro-phenyl)hydrazine.

Abstract: The title compound, C13H16N4O4, is a new hydrazone. An intra­molecular N—H⋯O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The nitro groups in the ortho and para positions are almost coplanar with the benzene ring to which they are bound, making dihedral angles of 0.60 (11) and 3.18 (11)°, respectively. Pairs of inter­molecular C—H⋯O hydrogen bonds link neighbouring mol­ecules into inversion dimers with R22(10) motifs. The crystal structure is further stabilized by inter­molecular π–π inter­actions, with a benzene centroid-to-centroid distance of 3.6601 (4) A.

4-[(5-Hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl-meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate.

Abstract: The asymmetric unit of the title compound, C27H24N4O2·0.5C2H6O, comprises two crystallographically independent mol­ecules (A and B) with slightly different conformations, and one ethanol mol­ecule of crystallization. Intra­molecular C—H⋯O and O—H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In mol­ecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in mol­ecule A, and 80.81 (8) and 79.38 (8)° in mol­ecule B. In the crystal structure, mol­ecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by inter­molecular O—H⋯N, N—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds, weak C—H⋯π and π–π [centroid–centroid = 3.5496 (1) A] inter­actions.

4,4'-[Ethylenebis(nitrilomethylidyne)]dibenzonitrile.

Abstract: The mol­ecule of the title Schiff base compound, C18H14N4, lies across a crystallographic inversion centre and adopts an E configuration with respect to the azomethine (C=N) bonds. The imino groups are coplanar with the aromatic rings with a maximum deviation of 0.1574 (12) A for the N atom. Within the mol­ecule, the planar units are parallel, but extend in opposite directions from the dimethyl­ene bridge. In the crystal structure, pairs of inter­molecular C—H⋯N hydrogen bonds link neighbouring mol­ecules into centrosymmetric dimers with R22(10) ring motifs. An inter­esting feature of the crystal structure is the short inter­molecular C⋯C inter­action with a distance of 3.3821 (13) A, which is shorter than the sum of the van der Waals radius of a carbon atom.

6,6'-Diethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenol.

Abstract: In the crystal structure, the title Schiff base compound, C23H30N2O4, exhibits crystallographic twofold rotation symmetry. The imino group is coplanar with the aromatic ring with an N—C—C—C torsion angle of -179.72 (9)°. An intra­molecular O—H⋯N hydrogen bond forms a six-membered ring, producing an S(6) ring motif. The dihedral angle between symmetry related benzene rings is 28.05 (5)°. The eth­oxy group makes a C—O—C—C torsion angle of −7.20 (16)° with the benzene ring. The crystal structure is stabilized by inter­molecular C—H⋯π inter­actions.

3-[1-(4-Isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Abstract: In the title compound, C14H19N3S, the dihedral angle between the mean planes of the five- and six-membered rings is 74.69 (4)°. Pairs of inter­molecular N—H⋯S inter­actions link neighbouring mol­ecules into dimers with R22(8) ring motifs. These dimers are then linked together by the same type of inter­actions into an infinite one-dimensional chain along the b axis.

1-[2-(4-Isobutyl-phen-yl)propano-yl]thiosemicarbazide.

Abstract: In the title compound, C14H21N3OS, inter­molecular N—H⋯O inter­actions generate ten-membered rings with R22(10) ring motifs, whereas N—H⋯S inter­actions generate eight, 14- and 16-membered rings with R22(8), R44(14) and R44(16) ring motifs, respectively. There are weak intra­molecular N—H⋯π inter­actions which might influence the conformation of the mol­ecule. The compound has a stereogenic center but the space group is centrosymmetic so the mol­ecule exists as a racemate.