Information card for entry 2022078

Structure parameters

• Formula: C6 H16 N2 O6
• Calculated formula: C6 H16 N2 O6
• SMILES: C(C(=O)N[C@@H]([C@@H](C)O)C(=O)[O-])[NH3+].O.O
• 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: 9.572 ± 0.003 Å
• b: 10.039 ± 0.003 Å
• c: 10.548 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1013.6 ± 0.5 ų
• Cell temperature: 110 ± 5 K
• Ambient diffraction temperature: 110 ± 5 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: 0.0136
• Residual factor for significantly intense reflections: 0.0128
• Weighted residual factors for significantly intense reflections: 0.0289
• Weighted residual factors for all reflections included in the refinement: 0.0291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9561
• Diffraction radiation wavelength: 0.71068 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No