Information card for entry 2022074

Structure parameters

• Formula: C4 H3 N3 O
• Calculated formula: C4 H3 N3 O
• SMILES: [nH]1c[nH+]c(c1[O-])C#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: 12.584 ± 0.003 Å
• b: 9.699 ± 0.002 Å
• c: 3.674 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 448.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0485
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No