Hirshfeld surface analysis

MA Spackman, D Jayatilaka - CrystEngComm, 2009 - pubs.rsc.org
In the last few years the analysis of molecular crystal structures using tools based on
Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to …

Hydrogen-bond directionality at the donor H atom—analysis of interaction energies and database statistics

PA Wood, FH Allen, E Pidcock - CrystEngComm, 2009 - pubs.rsc.org
A thorough analysis has been performed on the effects of varying the angle at the donor
hydrogen in hydrogen bonds using database studies and ab initio intermolecular interaction …

Computational study on the selectivity of donor/acceptor-substituted rhodium carbenoids

J Hansen, J Autschbach… - The Journal of Organic …, 2009 - ACS Publications
The mechanism of rhodium-catalyzed cyclopropanation and C− H functionalization
reactions with methyl phenyldiazoacetate and methyl diazoacetate has been studied …

Analysis of 50 Crystal Structures Containing Carbamazepine Using the Materials Module of Mercury CSD

SL Childs, PA Wood… - Crystal Growth and …, 2009 - ACS Publications
A set of 50 crystal structures containing the molecule carbamazepine (CBZ) have been
analyzed using the Materials module within Mercury CSD 2.0. The similarity relationships …

Knowledge-based H-bond prediction to aid experimental polymorph screening

PTA Galek, FH Allen, L Fábián, N Feeder - CrystEngComm, 2009 - pubs.rsc.org
With an ever increasing regulatory and financial emphasis on solid form screening in the
pharmaceutical industry, a knowledge-based method has been developed to assess crystal …

[PDF][PDF] Isotopic polymorphism in pyridine

S Crawford, MT Kirchner, D Bläser… - Angewandte Chemie …, 2009 - research.ed.ac.uk
It is normally assumed that deuteration has only a minor effect on the stabilities of crystal
structures. This assumption is wrong for pyridine. A low-temperature polymorph exists for …

Crystal structures with a challenge: high-pressure crystallisation of ciprofloxacin sodium salts and their recovery to ambient pressure

FPA Fabbiani, B Dittrich, AJ Florence, T Gelbrich… - …, 2009 - pubs.rsc.org
Two novel sodium salts of the antibiotic ciprofloxacin were crystallised at pressures of 0.25
and 0.6 GPa and subsequently recovered to ambient pressure. The structures are the first …

Combined experimental and computational studies of heterobimetallic Bi− Rh paddlewheel carboxylates as catalysts for metal carbenoid transformations

J Hansen, B Li, E Dikarev, J Autschbach… - The Journal of …, 2009 - ACS Publications
The catalytic activity of heterobimetallic Bi− Rh paddlewheel carboxylate complexes has
been evaluated for the first time in the context of metal carbenoid chemistry. The Bi− Rh …

Structures and Aggregation of the Methylamine−Borane Molecules, MenH3−nN·BH3 (n = 1−3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and …

S Aldridge, AJ Downs, CY Tang… - Journal of the …, 2009 - ACS Publications
The structures of the molecules methylamine− borane, MeH2N· BH3, and dimethylamine−
borane, Me2HN· BH3, have been investigated by gas-phase electron diffraction (GED) and …

Nonperipherally Octa (butyloxy)‐Substituted Phthalocyanine Derivatives with Good Crystallinity: Effects of Metal–Ligand Coordination on the Molecular Structure …

Y Gao, Y Chen, R Li, Y Bian, X Li… - Chemistry–A European …, 2009 - Wiley Online Library
To investigate the effects of metal–ligand coordination on the molecular structure, internal
structure, dimensions, and morphology of self‐assembled nanostructures, two …