Information card for entry 1519740

Structure parameters

• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1
• Title of publication: 4-Amino-N-thiazol-2-ylidenebenzene-sulfonamide (form III)
• Authors of publication: Bingham, Ann L.; Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 397
• a: 17.448 ± 0.003 Å
• b: 8.498 ± 0.002 Å
• c: 15.511 ± 0.003 Å
• α: 90°
• β: 112.81 ± 0.03°
• γ: 90°
• Cell volume: 2120 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No