Information card for entry 4339515

Structure parameters

• Common name: 3-nitrophenyl mesylate
• Formula: C7 H7 N O5 S
• Calculated formula: C7 H7 N O5 S
• SMILES: c1(cc(ccc1)N(=O)=O)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: 6.62 ± 0.0018 Å
• b: 8.012 ± 0.002 Å
• c: 9.37 ± 0.003 Å
• α: 77.771 ± 0.004°
• β: 70.901 ± 0.004°
• γ: 70.22 ± 0.005°
• Cell volume: 439 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No