Information card for entry 2015972

Structure parameters

• Chemical name: L-Aspartic acid
• Formula: C4 H7 N O4
• Calculated formula: C4 H7 N O4
• SMILES: [NH3+][C@H](C(=O)[O-])CC(=O)O
• Title of publication: The experimental library multipolar atom model refinement of <i>L</i>-aspartic acid
• Authors of publication: Bendeif, El-eulmi; Jelsch, Christian
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o361 - o364
• a: 5.1135 ± 0.0002 Å
• b: 6.9059 ± 0.0003 Å
• c: 7.5925 ± 0.0003 Å
• α: 90°
• β: 100.662 ± 0.004°
• γ: 90°
• Cell volume: 263.48 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No