Information card for entry 2022039

Structure parameters

• Formula: C3 H6 N6 O6
• Calculated formula: C3 H6 N6 O6
• SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1
• 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: 11.4425 ± 0.0003 Å
• b: 10.6106 ± 0.0003 Å
• c: 13.1558 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1597.27 ± 0.08 ų
• Cell temperature: 20 ± 0.1 K
• Ambient diffraction temperature: 20 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0758
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No