Information card for entry 7210453

Structure parameters

• Formula: C17 H23 F3 N3 Na O7 S
• Calculated formula: C17 H23 F3 N3 Na O7 S
• SMILES: S(=O)([O-])(=N)c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1.[Na+].O.O.O.O.O
• Title of publication: Celecoxib sodium salt: engineering crystal forms for performance
• Authors of publication: Remenar, Julius F.; Tawa, Mark D.; Peterson, Matthew L.; Almarsson, Örn; Hickey, Magali B.; Foxman, Bruce M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1081 - 1089
• a: 25.9317 ± 0.0014 Å
• b: 9.034 ± 0.0005 Å
• c: 19.4396 ± 0.001 Å
• α: 90°
• β: 100.535 ± 0.002°
• γ: 90°
• Cell volume: 4477.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No