Information card for entry 8105147

Structure parameters

• Formula: C9 H13 N3 O2 S
• Calculated formula: C9 H13 N3 O2 S
• SMILES: S(=O)(=O)(/N=C/N(C)C)c1ccc(N)cc1
• Title of publication: Crystal structure of (E)-N′-((4-aminophenyl)sulfonyl)-N,N-dimethylformimidamide, C9H13N3O2S
• Authors of publication: Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Ghabbour, Hazem A.; Obaidullaha, Ahmad J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 483 - 484
• a: 8.0984 ± 0.0004 Å
• b: 17.3203 ± 0.001 Å
• c: 9.6802 ± 0.0004 Å
• α: 90°
• β: 124.031 ± 0.003°
• γ: 90°
• Cell volume: 1125.26 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No