Information card for entry 2228929

Structure parameters

• Chemical name: 5-{5-Chloro-3-[4-(methylsulfonyl)phenyl]-2-pyridyl}-2-methylpyridinium 2,4,6-trinitrophenolate
• Formula: C24 H18 Cl N5 O9 S
• Calculated formula: C24 H18 Cl N5 O9 S
• SMILES: Clc1cnc(c(c1)c1ccc(S(=O)(=O)C)cc1)c1c[nH+]c(C)cc1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Etoricoxibium picrate
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o107 - o108
• a: 9.025 ± 0.0001 Å
• b: 12.7496 ± 0.0001 Å
• c: 21.8011 ± 0.0003 Å
• α: 90°
• β: 98.114 ± 0.001°
• γ: 90°
• Cell volume: 2483.43 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes