Information card for entry 2237209

Structure parameters

• Chemical name: Triethylammonium 4-(3,5-dinitrobenzamido)-<i>N</i>-(3,5-dinitrobenzoyl)benzenesulfonamidate
• Formula: C26 H27 N7 O12 S
• Calculated formula: C26 H27 N7 O12 S
• SMILES: S(=O)([O-])(=NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccc(NC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)cc1.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium 4-(3,5-dinitrobenzamido)-<i>N</i>-(3,5-dinitrobenzoyl)benzenesulfonamidate
• Authors of publication: Waris, Ghulam; Siddiqi, Humaira Masood; Flörke, Ulrich; Hussain, Rizwan; Butt, M. Saeed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o97
• a: 9.1046 ± 0.0012 Å
• b: 13.205 ± 0.0018 Å
• c: 13.3427 ± 0.0018 Å
• α: 98.854 ± 0.003°
• β: 105.147 ± 0.003°
• γ: 105.494 ± 0.003°
• Cell volume: 1448.3 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes