Journal ArticleDOI
ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
TLDR
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)read more
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Antitumor pentamethylcyclopentadienyl rhodium complexes of maltol and allomaltol: synthesis, solution speciation and bioactivity.
Orsolya Dömötör,Sabine Aicher,Melanie Schmidlehner,Maria S. Novak,Alexander Roller,Michael A. Jakupec,Wolfgang Kandioller,Christian G. Hartinger,Bernhard K. Keppler,Éva A. Enyedy +9 more
TL;DR: The organometallic compounds showed similar cytotoxicity profiles and were proved to be moderately active against various human cancer cell lines and higher conditional stabilities were found in the case of the Rh(III) compounds at pH7.4.
Journal ArticleDOI
Halo, Alkyl, Aryl, and Bis(imido) Complexes of Niobium Supported by the β-Diketiminato Ligand
TL;DR: Exchange of the coordinated pyridine ligand for either p Pyridine-d(5) or dmap (p-(dimethylamino)pyridine) was shown to occur through a dissociative mechanism, allowing for removal of thecoordinated Lewis base by treatment with B(C(6)F(5))(3).
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Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
TL;DR: The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry as mentioned in this paper.
Journal ArticleDOI
Exploring copper(I)-based dye-sensitized solar cells: a complementary experimental and TD-DFT investigation
Biljana Bozic-Weber,Valérie Chaurin,Edwin C. Constable,Catherine E. Housecroft,Markus Meuwly,Markus Neuburger,Jennifer A. Rudd,Ewald Schönhofer,Liselotte Siegfried +8 more
TL;DR: Electronic absorption spectra of six heteroleptic complexes have been predicted using TD-DFT calculations, and the transitions making up the dominant bands analysed in terms of the character of the HOMO-LUMO manifold reveal dominant phosphonate ligand character in the LUMO for the dye found to function most efficiently in practice.
Journal ArticleDOI
X-ray analysis of Mycobacterium smegmatis Dps and a comparative study involving other Dps and Dps-like molecules.
Siddhartha Roy,Surbhi Gupta,Satyabrata Das,Kanagaraj Sekar,Dipankar Chatterji,Mamannamana Vijayan +5 more
TL;DR: The crystal structures of the protein from M.smegmatis confirm that DNA molecules can occupy spaces within the crystal without disturbing the arrangement of theprotein molecules.