Information card for entry 2022079

Structure parameters

• Formula: C2 H4 N4 O4
• Calculated formula: C2 H4 N4 O4
• SMILES: O=N(=O)C(N(=O)=O)=C(N)N
• 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: 6.922 ± 0.001 Å
• b: 6.501 ± 0.001 Å
• c: 11.262 ± 0.001 Å
• α: 90°
• β: 90.485 ± 0.001°
• γ: 90°
• Cell volume: 506.77 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1205
• Diffraction radiation wavelength: 0.503 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No