Information card for entry 2241680

Structure parameters

• Chemical name: Phenyl 2,4,5-trichlorobenzenesulfonate
• Formula: C12 H7 Cl3 O3 S
• Calculated formula: C12 H7 Cl3 O3 S
• SMILES: Clc1cc(S(=O)(=O)Oc2ccccc2)c(Cl)cc1Cl
• Title of publication: Crystal structure of phenyl 2,4,5-trichlorobenzenesulfonate
• Authors of publication: Riley, Sean; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 789 - 792
• a: 12.3401 ± 0.0011 Å
• b: 6.5421 ± 0.0006 Å
• c: 16.135 ± 0.0014 Å
• α: 90°
• β: 92.1159 ± 0.001°
• γ: 90°
• Cell volume: 1301.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes