Information card for entry 2022026

Structure parameters

• Formula: C2 H5 N3 O S
• Calculated formula: C2 H5 N3 O S
• SMILES: S=C(N)NNC=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: 7.2359 ± 0.0005 Å
• b: 7.3713 ± 0.0005 Å
• c: 9.4768 ± 0.0007 Å
• α: 90°
• β: 98.403 ± 0.01°
• γ: 90°
• Cell volume: 500.05 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0215
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0492
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No