Information card for entry 1519248

Structure parameters

• Formula: C9 H8 N2 O2 S2
• Calculated formula: C9 H8 N2 O2 S2
• SMILES: S(=O)(=O)(c1ccccc1)N=C1SC=CN1
• Title of publication: 2-Benzenesulfonylamino-3H-thiazol-1-ylium
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 191
• a: 5.5166 ± 0.0011 Å
• b: 8.7652 ± 0.0018 Å
• c: 20.695 ± 0.004 Å
• α: 90°
• β: 96.25 ± 0.03°
• γ: 90°
• Cell volume: 994.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No