Journal ArticleDOI
Mercury: visualization and analysis of crystal structures
Clare F. Macrae,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Greg P. Shields,Robin Taylor,Matthew Towler,Jacco van de Streek +7 more
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TLDR
Mercury as discussed by the authors is a crystal structure visualization program that allows to display multiple structures simultaneously and overlay them, which can be used for comparison between crystal structures and to overlay them in a table or spreadsheets.Abstract:
Since its original release, the popular crystal structure visualization program Mercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown in tables or spreadsheets, the latter opening up new ways of interacting with the visual display. Atomic displacement ellipsoids, calculated powder diffraction patterns and predicted morphologies can now be shown. Some limited molecular-editing capabilities have been added. The object-oriented nature of the C++ libraries underlying Mercury makes it easy to re-use the code in other applications, and this has facilitated three-dimensional visualization in several other programs produced by the Cambridge Crystallographic Data Centre.read more
Citations
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Role of the Substituent Effect over the Squarate Oxocarbonic Ring: Spectroscopy, Crystal Structure, and Density Functional Theory Calculations of 1,2-Dianilinosquairane
Carlos Eduardo Sanches da Silva,Hélio F. Dos Santos,Nivaldo L. Speziali,Renata Diniz,Luiz Fernando C. de Oliveira +4 more
TL;DR: The most characteristic vibrational modes of the oxcarbon species were used as spectroscopic probe to understand how the substituent groups affect the oxocarbon moiety and, consequently, the vibrational spectra.
Journal ArticleDOI
Fenamate Cocrystals with 4,4′-Bipyridine: Structural and Thermodynamic Aspects
Artem O. Surov,Anna A. Simagina,N. G. Manin,Lyudmila G. Kuzmina,Andrei V. Churakov,German L. Perlovich +5 more
TL;DR: In this paper, the packing energy gain only originates from weak van der Waals interactions between the API and BP molecules, and the packing arrangement of the [N-PA+BP], [TFA+BP, and [MFA+MFA] cocrystals consists of discrete fragments of the crystal structures of initial APIs connected to each other by BP molecules.
Journal ArticleDOI
Novel Dual-Action Plant Fertilizer and Urease Inhibitor: Urea·Catechol Cocrystal. Characterization and Environmental Reactivity
Lucia Casali,Luca Mazzei,Oleksii Shemchuk,Lohit Sharma,Kenneth Honer,Fabrizia Grepioni,Stefano Ciurli,Dario Braga,Jonas Baltrusaitis +8 more
TL;DR: In this article, a 1:1 urea·catechol (URCAT) cocrystal was developed to act simultaneously as a urease inhibitor and as a soil fertilizer.
Journal ArticleDOI
Energetics of the O-H bond and of intramolecular hydrogen bonding in HOC6H4C(O)Y (Y = H, CH3, CH2CH=CH2, C[triple bond]CH, CH2F, NH2, NHCH3, NO2, OH, OCH3, OCN, CN, F, Cl, SH, and SCH3) compounds.
TL;DR: It was concluded that the O-H bond "strength" is systematically larger for 2-Hydroxybenzoyl than for the corresponding 4-hydroxybenZoyl isomers mainly due to the presence of the intramolecular O...H hydrogen bond in the 2-isomers.
Journal ArticleDOI
Synthesis, crystal structure, stability studies, DNA/albumin interactions, and antimicrobial activities of two Cu(II) complexes with amino acids and 5-nitro-1,10-phenanthroline
TL;DR: In this article, the CT-DNA-binding properties of mononuclear copper(II) complexes with nphen, asn, and gln were investigated using potentiometric methods in 0.1m KCl aqueous ionic media at 298.2
References
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On the handling of atomic anisotropic displacement parameters
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