Information card for entry 7218360

Structure parameters

• Formula: C29 H24 F3 N5 O2 S
• Calculated formula: C29 H24 F3 N5 O2 S
• SMILES: S(=O)(=O)(N)c1ccc(n2nc(cc2c2ccc(C)cc2)C(F)(F)F)cc1.n1ccc(/C=C/c2ccncc2)cc1
• 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: 9.1324 ± 0.0002 Å
• b: 11.6423 ± 0.0003 Å
• c: 14.2374 ± 0.0003 Å
• α: 92.939 ± 0.002°
• β: 99.316 ± 0.002°
• γ: 110.239 ± 0.002°
• Cell volume: 1392.12 ± 0.06 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: 0.1641
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No