Information card for entry 7218359

Structure parameters

• Formula: C27 H22 F3 N5 O2 S
• Calculated formula: C27 H22 F3 N5 O2 S
• SMILES: S(=O)(=O)(c1ccc(n2c(c3ccc(C)cc3)cc(n2)C(F)(F)F)cc1)N.c1cnccc1c1ccncc1
• Title of publication: Isostructurality in six celecoxib co-crystals introduced by solvent inclusion
• Authors of publication: Wang, Xiaojuan; Zhang, Qi; Jiang, Linglei; Xu, Yun; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 10959
• a: 10.765 ± 0.002 Å
• b: 11.596 ± 0.003 Å
• c: 12.705 ± 0.003 Å
• α: 77.594 ± 0.011°
• β: 65.275 ± 0.011°
• γ: 65.336 ± 0.011°
• Cell volume: 1307.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No