Space groups P1 and Cc: how are they doing? [PDF]
, 2009 A survey of recent entries in the Cambridge Structural Database suggests that the percentage of structures described in space groups of inappropriately low symmetry has decreased from about 10% in the early 2000s to less than 5% today for space group Cc,
Marsh, Richard E.
core +2 more sources
Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database [PDF]
, 1993 Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6-15 ns)
Briels, W.J. +3 more
core +3 more sources
Repulsive water-water contacts from Cambridge Structural Database [PDF]
Book of Proceedings, 2023 Water is one of the most important molecules on the Earth. Since water plays a crucial role in many life processes, it is of great importance to understand every aspect of its behavior and interactions with itself and its surroundings. It is known that water molecules can interact via classical hydrogen bonds and antiparallel interactions, with ...
Milovanović, Milan R. +4 more
openaire +2 more sources
A citation analysis of the Cambridge Crystallographic Data Centre [PDF]
, 2001 Citation analysis has been widely used to quantify the influence of research articles on the development of science. This paper reports a citation analysis of ten highly cited papers associated with the Cambridge Crystallographic Data Centre (CCDC ...
Allen, F.H. +3 more
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Space group Cc: an update [PDF]
, 2004 A recent survey of the Cambridge Structural Database, CSD [Allen (2002). Acta Cryst. B58, 380-388], shows that the percentage of incorrect assignments of the space group Cc has remained at about 10% since the last survey in ...
Marsh, Richard E.
core +2 more sources
Space-group changes: a revision to a revision [PDF]
, 2001 The space group for the entry under the reference codes FEBMUU and FEBMUU01 in the Cambridge Structural Database (1992) should be further corrected to space group C2/c rather than P1(FEBMUU) or C2(FEBMUU01)
Marsh, Richard E., Sparks, Robert A.
core +1 more source
Survey and analysis of crystal polymorphism in organic structures
IUCrJ, 2018 With the intention of producing the most comprehensive treatment of the prevalence of crystal polymorphism among structurally characterized materials, all polymorphic compounds flagged as such within the Cambridge Structural Database (CSD) are analysed ...
Kortney Kersten +2 more
doaj +1 more source
Improved crystal structure solution from powder diffraction data by the use of conformational information [PDF]
, 2017 The effect of introducing conformational information to the DASH implementation of crystal structure determination from powder diffraction data is investigated using 51 crystal structures, with the aim of allowing increasingly complex crystal structures ...
Adrian C. Williams +56 more
core +1 more source
Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data [PDF]
, 2020 Co-crystallization is a promising approach to improving both the solubility and the dissolution rate of active pharmaceutical ingredients. Crystal structure determination from powder diffraction data plays an important role in determining co-crystal ...
Al Rahal, Okba +4 more
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Crystal structure of [tBuMgCl]2[MgCl2(Et2O)2]2
Acta Crystallographica Section E: Crystallographic Communications, 2023 The title compound, di-μ3-chlorido-tetra-μ2-chlorido-tetrakis(diethyl ether-κO)bis(1,1-dimethylethyl)tetramagnesium, [Mg4(C4H9)2Cl6(C4H10O)4], features an Mg4Cl6 open-cube cluster. The two four-coordinate Mg2+ ions show an almost tetrahedral coordination,
Maurice Metzler +3 more
doaj +1 more source