Information card for entry 2200832

Structure parameters

• Common name: Tosyl cyanide
• Chemical name: p-toluenesulfonyl cyanide
• Formula: C8 H7 N O2 S
• Calculated formula: C8 H7 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C#N
• Title of publication: <i>p</i>-Tolylsulfonyl cyanide
• Authors of publication: Jay, David A.; Whiting, Andrew; Yufit, Dmitrii. S.; Howard, Judith A. K.; Hermitage, Stephen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o191 - o193
• a: 6.581 ± 0.0004 Å
• b: 15.377 ± 0.001 Å
• c: 8.3671 ± 0.0005 Å
• α: 90°
• β: 93.49 ± 0.01°
• γ: 90°
• Cell volume: 845.15 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes