Information card for entry 4339516

Structure parameters

• Common name: 4-nitrobenzyl mesylate
• Formula: C8 H9 N O5 S
• Calculated formula: C8 H9 N O5 S
• SMILES: C(c1ccc(cc1)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: 5.6017 ± 0.0005 Å
• b: 7.914 ± 0.0006 Å
• c: 11.5595 ± 0.0009 Å
• α: 72.524 ± 0.001°
• β: 83.075 ± 0.001°
• γ: 82.338 ± 0.001°
• Cell volume: 482.68 ± 0.07 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: 0.0321
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No