Information card for entry 2226721

Structure parameters

• Chemical name: Triethylammonium 4-nitrobenzenesulfonate
• Formula: C12 H20 N2 O5 S
• Calculated formula: C12 H20 N2 O5 S
• SMILES: S(=O)(=O)([O-])c1ccc(N(=O)=O)cc1.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium 4-nitrobenzenesulfonate
• Authors of publication: Al-Dajani, Mohammad T. M.; Abdallah, Hassan H.; Mohamed, Nornisah; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1647
• a: 7.8015 ± 0.0014 Å
• b: 12.669 ± 0.002 Å
• c: 29.91 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2956.2 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes