Information card for entry 2022015

Structure parameters

• Formula: C3 H7 N O3
• Calculated formula: C3 H7 N O3
• SMILES: O=C([O-])C([NH3+])CO
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 10.7764 ± 0.001 Å
• b: 9.1947 ± 0.0009 Å
• c: 4.7788 ± 0.0005 Å
• α: 90°
• β: 106.87 ± 0.02°
• γ: 90°
• Cell volume: 453.13 ± 0.09 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0159
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9499
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No