Information card for entry 2015749

Structure parameters

• Common name: Bis(glycyl-L-aspartic acid) oxalate 0.4-hydrate
• Chemical name: bis[2-(2-ammonioacetamido)butanedioic acid] oxalate 0.4-hydrate
• Formula: C14 H22.8 N4 O14.4
• Calculated formula: C14 H22 N4 O14
• SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)C[NH3+].O=C(N[C@H](C(=O)O)CC(=O)O)C[NH3+].[O-]C(=O)C(=O)[O-]
• Title of publication: Conformation and structure of bis(glycyl-<small>L</small>-aspartic acid) oxalate 0.4-hydrate
• Authors of publication: R. Chitra; Vijay Thiruvenkatam; R. R. Choudhury; M. V. Hosur; T. N. Guru Row
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o11 - o13
• a: 4.81 ± 0.0008 Å
• b: 10.776 ± 0.0018 Å
• c: 10.8756 ± 0.0018 Å
• α: 69.325 ± 0.003°
• β: 85.792 ± 0.003°
• γ: 81.946 ± 0.003°
• Cell volume: 522.03 ± 0.15 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes