title: The experimental library multipolar atom model refinement of L-aspartic acid.
abstract: The crystal structure of L-aspartic acid, C(4)H(7)NO(4), has been determined using two types of refinement, viz. the standard independent atom model (IAM) and the experimental library multipolar atom model (ELMAM). The ELMAM refinement shows a good improvement of the statistical indices compared with the IAM model, notably in terms of thermal displacement parameters and bond distances involving H atoms.
authors.affiliation: Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, CNRS, UMR 7036, Université Henri Poincaré Nancy 1, Faculté des Sciences, Vandoeuvre lès Nancy Cedex, France.
authors.forename: El-eulmi
authors.initials: el-E
authors.lastname: Bendeif
authors.forename: Christian
authors.initials: C
authors.lastname: Jelsch
mesh_terms: D001224:Aspartic Acid / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008956:Models, Chemical; D008968:Molecular Conformation
chemical_list: D001224:Aspartic Acid