Journal ArticleDOI
ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
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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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Chlorotrinitromethane and its exceptionally short carbon-chlorine bond.
Michael Göbel,Boris H. Tchitchanov,Jane S. Murray,Jane S. Murray,Peter Politzer,Peter Politzer,Thomas M. Klapötke,Thomas M. Klapötke +7 more
TL;DR: The structural features of chlorotrinitromethane in the solid state are reported and the first reliable solid-state geometry parameters of an α-halogen derivative of the trinitromethyl pseudohalogen are presented and described in terms of the computed electrostatic potential of the molecular surface.
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Synthesis and crystal structure of an oxovanadium(IV) complex with a pyrazolone ligand and its use as a heterogeneous catalyst for the oxidation of styrene under mild conditions.
TL;DR: A heterogeneous catalyst comprising an oxovanadium(IV) complex and hydrous zirconia was synthesized, characterized by various physicochemical techniques, and successfully used for the solvent-free oxidation of styrene.
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Structural analysis and multipole modelling of quercetin monohydrate--a quantitative and comparative study.
TL;DR: This quantitative and comparative study shows that in the absence of high-resolution diffraction data, the database transfer approach can be applied to the multipolar electron density features very accurately.
Journal ArticleDOI
Helical geometry and liquid crystalline properties of 2,3,6,7,10,11-hexaalkoxy-1-nitrotriphenylenes
Richard J. Bushby,Neville Boden,Colin A. Kilner,Owen R. Lozman,Zhibao Lu,Quanying Liu,Mark Thornton-Pett +6 more
TL;DR: The single-crystal X-ray structure of 2,3,6,7,10,11-hexapropoxytriphenylene confirms earlier calculations of the molecular geometry and shows that the α-nitro substituent imparts a helical twist to the triphenylene nucleus as mentioned in this paper.
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High-Turnover Aromatic C–H Borylation Catalyzed by POCOP-Type Pincer Complexes of Iridium
TL;DR: These experiments indicate that the C-H activation step in catalysis ostensibly involves oxidative addition of an aromatic C-h bond to the three-coordinate (POCOP)Ir species, which is mechanistically critical to gain access to this 14-electron, monovalent Ir intermediate.