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

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

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...

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Veröffentlicht in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2007-06, Vol.63 (6), p.o361-o364
Hauptverfasser: Jelsch, Christian, Bendeif, El-eulmi
Format: Artikel
Sprache:eng
Schlagworte:
Aspartic Acid - chemistry
Condensed Matter
Crystallography, X-Ray
Models, Chemical
Molecular Conformation
Other
Physics
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Zusammenfassung: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.
ISSN:0108-2701
1600-5759
DOI:10.1107/S0108270107021671