Information card for entry 2013832

Structure parameters

• Common name: 2-chlorophenyl m-nitrobenzenesulfonate
• Chemical name: 2-chlorophenyl 3-nitrobenzenesulfonate
• Formula: C12 H8 Cl N O5 S
• Calculated formula: C12 H8 Cl N O5 S
• SMILES: Clc1c(OS(=O)(=O)c2cccc(N(=O)=O)c2)cccc1
• Title of publication: 2-Chlorophenyl 3-nitrobenzenesulfonate and 2,4-dichlorophenyl 3-nitrobenzenesulfonate: supramolecular aggregation through C‒H···O, π‒π and van der Waals interactions
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Semih Durmus; Mathew Pazner; Jered Garrison; Wiley J. Youngs
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o65 - o68
• a: 7.4315 ± 0.0018 Å
• b: 8.474 ± 0.002 Å
• c: 10.991 ± 0.003 Å
• α: 67.889 ± 0.004°
• β: 85.22 ± 0.004°
• γ: 81.617 ± 0.004°
• Cell volume: 634.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes