The experimental library multipolar atom model refinement of L-aspartic acid

El-Eulmi Bendeif (1) , Christian Jelsch (1)

1 CRM2 - Cristallographie, Résonance Magnétique et Modélisations

The crystal structure of L-aspartic acid, C4H7NO4, 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.

Domaines: Cristallographie

El-Eulmi Bendeif, Christian Jelsch. The experimental library multipolar atom model refinement of L-aspartic acid. Acta Crystallographica Section C : Crystal Structure Communications [1968-2013], 2007, 63 (6), pp.o361-o364. ⟨10.1107/S0108270107021671⟩. ⟨hal-01713025⟩