Information card for entry 4339511

Structure parameters

• Common name: 3,4-dinitrophenyl mesylate
• Formula: C7 H6 N2 O7 S
• Calculated formula: C7 H6 N2 O7 S
• SMILES: c1(cc(c(cc1)N(=O)=O)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: 8.9498 ± 0.0007 Å
• b: 14.7161 ± 0.0012 Å
• c: 7.7765 ± 0.0006 Å
• α: 90°
• β: 103.312 ± 0.001°
• γ: 90°
• Cell volume: 996.69 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No