Information card for entry 2022069

Structure parameters

• Formula: C10 H10 N4 O2
• Calculated formula: C10 H10 N4 O2
• SMILES: c1(ccccc1N)n1c(C)nc(c1)N(=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: 10.978 ± 0.001 Å
• b: 10.006 ± 0.001 Å
• c: 18.488 ± 0.002 Å
• α: 90°
• β: 97.223 ± 0.004°
• γ: 90°
• Cell volume: 2014.7 ± 0.3 ų
• Cell temperature: 35 K
• Ambient diffraction temperature: 35 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No