Information card for entry 2211587

Structure parameters

• Chemical name: 4-Chloro-3-nitrophenyl methyl sulfone
• Formula: C7 H6 Cl N O4 S
• Calculated formula: C7 H6 Cl N O4 S
• SMILES: Clc1c(N(=O)=O)cc(S(=O)(=O)C)cc1
• Title of publication: 4-Chloro-3-nitrophenyl methyl sulfone
• Authors of publication: Zhang, Xin-Yan; Guo, Sheng-Rong; Yuan, Yan-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5709 - o5710
• a: 6.9754 ± 0.0011 Å
• b: 8.2311 ± 0.0013 Å
• c: 8.789 ± 0.0014 Å
• α: 89.296 ± 0.002°
• β: 79.266 ± 0.002°
• γ: 67.02 ± 0.002°
• Cell volume: 455.43 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0953
• 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: Yes