Information card for entry 4339512

Structure parameters

• Common name: 4-nitro-3-(trifluoromethyl)phenyl mesylate
• Formula: C8 H6 F3 N O5 S
• Calculated formula: C8 H6 F3 N O5 S
• 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: 8.7544 ± 0.0006 Å
• b: 10.6963 ± 0.0008 Å
• c: 12.4918 ± 0.0009 Å
• α: 77.982 ± 0.001°
• β: 74.54 ± 0.001°
• γ: 71.626 ± 0.001°
• Cell volume: 1060.02 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No