Information card for entry 2224897

Structure parameters

• Chemical name: 2-(<i>N</i>-Methylcarbamoyl)-4-{4-[3- (trifluoromethyl)benzamido]phenoxy}pyridinium 4-methylbenzenesulfonate monohydrate
• Formula: C28 H26 F3 N3 O7 S
• Calculated formula: C28 H26 F3 N3 O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.FC(F)(F)c1cccc(c1)C(=O)Nc1ccc(Oc2cc([nH+]cc2)C(=O)NC)cc1.O
• Title of publication: 2-Methylcarbamoyl-4-{4-[3-(trifluoromethyl)benzamido]phenoxy}pyridinium 4-methylbenzenesulfonate monohydrate
• Authors of publication: Wang, Zhao; Meng, Na-Na; Huang, Ting-Ting; Zhang, Yong-Kui; Yu, Luo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o375
• a: 10.657 ± 0.002 Å
• b: 16 ± 0.003 Å
• c: 16.985 ± 0.003 Å
• α: 82.98 ± 0.03°
• β: 75.63 ± 0.03°
• γ: 81.62 ± 0.03°
• Cell volume: 2764.4 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes