Information card for entry 3500026

Structure parameters

• Formula: C4 H9 N O6
• Calculated formula: C4 H9 N O6
• SMILES: [O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.[NH4+]
• Title of publication: private communication
• Authors of publication: Tobias Stürzer; Saulius Gražulis
• Journal of publication: Personal communication to COD
• Year of publication: 2015
• a: 7.6385 ± 0.0004 Å
• b: 7.773 ± 0.0004 Å
• c: 11.041 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 655.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.3418 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No