Information card for entry 4339514

Structure parameters

• Common name: 4-cyanophenyl mesylate
• Formula: C8 H7 N O3 S
• Calculated formula: C8 H7 N O3 S
• SMILES: c1(ccc(cc1)C#N)OS(=O)(=O)C
• Title of publication: Electronic structure of the sulfonyl and phosphonyl groups: a computational and crystallographic study.
• Authors of publication: Denehy, Emma; White, Jonathan M.; Williams, Spencer J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 8871 - 8886
• a: 14.24 ± 0.002 Å
• b: 8.8459 ± 0.0012 Å
• c: 15.721 ± 0.002 Å
• α: 90°
• β: 116.664 ± 0.002°
• γ: 90°
• Cell volume: 1769.7 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No