Information card for entry 2013833

Structure parameters

• Chemical name: 2,4-Dichlorophenyl 3-nitrobenzenesulfonate
• Formula: C12 H7 Cl2 N O5 S
• Calculated formula: C12 H7 Cl2 N O5 S
• SMILES: Clc1ccc(OS(=O)(=O)c2cccc(N(=O)=O)c2)c(Cl)c1
• 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: 6.878 ± 0.005 Å
• b: 13.33 ± 0.01 Å
• c: 14.99 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1374.3 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes