Information card for entry 1519239

Structure parameters

• Formula: C12 H12 N2 O2 S
• Calculated formula: C12 H12 N2 O2 S
• SMILES: S(=O)([O-])(=Nc1[nH+]cccc1)c1ccc(cc1)C
• Title of publication: 4-Methyl-N-(1H-pyridin-2-ylidene)-benzenesulfonamide
• Authors of publication: Threlfall, Terry L.; Coles, Simon J.; Mayer, Thomas A.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 185
• a: 10.728 ± 0.002 Å
• b: 14.895 ± 0.003 Å
• c: 14.669 ± 0.003 Å
• α: 90°
• β: 103.2 ± 0.03°
• γ: 90°
• Cell volume: 2282.1 ± 0.8 ų
• Cell temperature: 1510 ± 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: 0.1272
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No