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Journal ArticleDOI

ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)

01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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Journal ArticleDOI
TL;DR: In this article, a noncentrosymmetric dinuclear compound with guanazole (3,5-diamino-1,2,4-triazole = Hdatrz), with a distance of 3.4945(8) A.
Abstract: New complexes with guanazole (3,5-diamino-1,2,4-triazole = Hdatrz), [Cu 2 (Hdatrz) 2 (μ-OH 2 )(H 2 O) 4 (SO 4 )](SO 4 )·3.5H 2 O (1) and [Cu 3 (Hdatrz) 4 (μ-Cl) 2 (H 2 O) 4 (SO 4 ) 2 ]·11.4H 2 O (2), have been prepared and structurally characterized. Complex 1 is a noncentrosymmetric dinuclear compound in which the cop-per(II) ions are bridged by two triazole ligands and one μ-OH 2 molecule, with a Cu(1)···Cu(2) distance of 3.4945(8) A. The chromophores are Cu(1)N 2 O 2 O' (square pyramidal), and Cu(2)N 2 O 2 O'O" (octahedral). Complex 2 has a linear trinuclear copper(II) structure, with two crystallographically independent copper(II) atoms. Neighboring copper(II) ions are linked by two triazole ligands and one slightly asymmetric chlorido bridge. The intratrimeric Cu(1)···Cu(2) distance is 3.5602 (4) A. Cu(2), the central copper, is coordinated to N 4 Cl 2 (octahedral) while Cu(1), the terminal copper, is coordinated to N 2 O 2 ClO' (also octahedral). Magnetic susceptibility measurements (2-300 K) are in accordance with the dinuclear (1) and trinuclear (2) nature of these compounds. The best-fit parameters, obtained with the Hamiltonian H = -JΣ i

55 citations

Journal ArticleDOI
TL;DR: In this paper, the Ugi four-centre three-component reaction (U-4C-3CR) was used to construct β-lactam libraries in aqueous medium.

55 citations

Journal ArticleDOI
TL;DR: In this article, three new iron(III) compounds of formula [Fe(salten)Mepepy][M(dmit)2]·CH3CN (M = Ni, Pd, Pt; H2salten = 4-azaheptamethylene-1,7-bis(salicylideneiminate); Mepepy = 1-(pyridin-4-yl)-2-(N-methylpyrrol-2-yl) ethane; dmit2- = 1,3-dithiole-
Abstract: Three new iron(III) compounds of formula [Fe(salten)Mepepy][M(dmit)2]·CH3CN (M = Ni, Pd, Pt; H2salten = 4-azaheptamethylene-1,7-bis(salicylideneiminate); Mepepy = 1-(pyridin-4-yl)-2-(N-methylpyrrol-2-yl) ethane; dmit2– = 1,3-dithiole-2-thione-4,5-dithiolato) have been synthesised and the crystal structure of each compound has been solved at different temperatures. The structures consist of alternating layers of [M(dmit)2]– units and [Fe(salten)Mepepy] cations. In the Ni compound photo-isomerisation of the Mepepy ligand can be observed in dichloromethane solution. The temperature dependence of the magnetic susceptibility of the compounds reveals a gradual S = 5/2 blabla S = 1/2 spin crossover of the FeIII ions. This phenomenon is confirmed by Mossbauer spectroscopy for the Ni compound, which also reveals a magnetic component at 4.5 K with a hyperfine magnetic field, Hi, of 442(3) Oe. Theoretical analysis of the thermal variation of the high-spin proportion allows us to calculate the thermodynamical parameters of the spin-crossover behaviour in this compound: energy-gap (Δ) = 1536 cm–1, entropy change (ΔS) = 33 J K–1 mol–1 and a cooperative interaction, J, of 0 cm–1 (non-cooperative spin crossover). The fractional oxidation state complex [Fe(salten)Mepepy][Ni(dmit)2]3 has been obtained after electrooxidation of [Fe(salten)Mepepy][Ni(dmit)2] in acetonitrile. It exhibits a gradual spin conversion coupled with antiferromagnetic interactions. Its room temperature electrical conductivity is 0.1 S cm–1. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)

55 citations

Journal ArticleDOI
TL;DR: This manuscript reports important findings since few authors have described C-3 substituted β-lapachone with potent antitumor activity, and these compounds could provide promising new lead derivatives for anticancer drug development.

55 citations

Journal ArticleDOI
TL;DR: The high-temperature phase I of anhydrous caffeine was obtained by heating and annealing the purified commercial form II at 450 K and the Rietveld refinements were achieved with rigid-body constraints.
Abstract: The high-temperature phase I of anhydrous caffeine was obtained by heating and annealing the purified commercial form II at 450 K. This phase I can be maintained at low temperature in a metastable state. A powder X-ray diffraction pattern was recorded at 278 K with a laboratory diffractometer equipped with an INEL curved position-sensitive detector CPS120. Phase I is dynamically orientationally disordered (the so-called plastic phase). The Rietveld refinements were achieved with rigid-body constraints. It was assumed that on each site, a molecule can adopt three preferential orientations with equal occupation probability. Under a deep undercooling of phase I, below 250 K, the metastable state enters in a glassy crystal state.

55 citations


Cites background from "ORTEP-3 for Windows - a version of ..."

  • ...3 shows a representation of the molecule drawn with ORTEP3 (Farrugia, 1997) and the numbering of the atoms....

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