Information card for entry 7218366

Structure parameters

• Formula: C31 H28 F3 N5 O2.5 S
• Calculated formula: C31 H28 F3 N5 O2.5 S
• SMILES: C1COCC1.c1(cc(c2ccc(cc2)C)n(n1)c1ccc(S(=O)(=O)N)cc1)C(F)(F)F.c1cc(ccn1)/C=C/c1ccncc1
• 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: 21.606 ± 0.003 Å
• b: 10.0057 ± 0.0016 Å
• c: 27.794 ± 0.005 Å
• α: 90°
• β: 91.919 ± 0.006°
• γ: 90°
• Cell volume: 6005.2 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2142
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No