Information card for entry 7223186

Structure parameters

• Chemical name: Triflusal-2-Picoliniamide cocrystal
• Formula: C16 H13 F3 N2 O5
• Calculated formula: C16 H13 F3 N2 O5
• SMILES: O=C(O)c1ccc(cc1OC(=O)C)C(F)(F)F.O=C(N)c1ncccc1
• Title of publication: Novel pharmaceutical cocrystals of triflusal: crystal engineering and physicochemical characterization
• Authors of publication: Aitipamula, Srinivasulu; Mapp, Lucy K.; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 48
• Pages of publication: 9323
• a: 5.5536 ± 0.0011 Å
• b: 11.95 ± 0.002 Å
• c: 12.2 ± 0.002 Å
• α: 96.01 ± 0.03°
• β: 94.85 ± 0.03°
• γ: 95.99 ± 0.03°
• Cell volume: 797.1 ± 0.3 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No