Information card for entry 2022072

Structure parameters

• Formula: C4 H4 N2 O S
• Calculated formula: C4 H4 N2 O S
• SMILES: S=C1NC=CC(=O)N1
• 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: 4.2427 ± 0.0004 Å
• b: 5.9648 ± 0.0005 Å
• c: 10.5801 ± 0.001 Å
• α: 105.736 ± 0.005°
• β: 94.912 ± 0.005°
• γ: 91.927 ± 0.004°
• Cell volume: 256.32 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2467
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No