Information card for entry 2229877

Structure parameters

• Chemical name: 3-Fluoro-4-nitrophenyl 4-methylbenzenesulfonate
• Formula: C13 H10 F N O5 S
• Calculated formula: C13 H10 F N O5 S
• SMILES: S(=O)(=O)(Oc1cc(F)c(N(=O)=O)cc1)c1ccc(cc1)C
• Title of publication: 3-Fluoro-4-nitrophenyl 4-methylbenzenesulfonate
• Authors of publication: Ang, Wei; Luo, You-Fu; Deng, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o750
• a: 14.2596 ± 0.0005 Å
• b: 11.48 ± 0.0003 Å
• c: 8.3602 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1368.57 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes