Crystal structure data are of fundamental importance in a wide spectrum of scientific
activities. This tutorial review summarises the principal application areas, so far, for the data …

We describe here a general Amber force field (GAFF) for organic molecules. GAFF is
designed to be compatible with existing Amber force fields for proteins and nucleic acids …

The crystallographically determined bond length, valence angle, and torsion angle
information in the Cambridge Structural Database (CSD) has many uses. However …

A series of relatively low-cost ionic liquids, based on the N-butyronitrile pyridinium cation
[C3CNpy]+, designed to improve catalyst retention, have been prepared and evaluated in …

A crystal structure prediction study was carried out on aspirin, based on an analysis of its
gas phase conformers and multiple searches for minima in the lattice energy with the …

Migratory insertion of benzonitrile into both An− C bonds of the bis (alkyl) and bis (aryl)
complexes (C5Me5) 2AnR2 yields the actinide ketimido complexes (C5Me5) 2An [− NC …

N‐Acylated sulfoximines display unique chemical properties. Various derivatives have been
synthesized and investigated by NMR and IR spectroscopy. The results of these studies …

An experimental study of barbituric acid found a new P 21/c polymorph with two
conformations of barbituric acid in the asymmetric unit, one molecule adopting an envelope …

Chemical investigations of a microfungus Xylaria sp. isolated from the Australian rainforest
tree Glochidion ferdinandi have afforded two new natural products, 2-hydroxy-6-methyl-8 …

The electronic structures of the electron-rich Fe (II) acetylide complexes (η2-dppe)(η5-
C5Me5) Fe (C⋮ CC6H4-X)(1a− j: dppe= 1, 2-bis (diphenylphosphino) ethane; X= NO2, CN …