Information card for entry 4500095

Structure parameters

• Chemical name: (isonicotinamide).(clofibric acid)
• Formula: C16 H17 Cl N2 O4
• Calculated formula: C16 H17 Cl N2 O4
• SMILES: c1(ccncc1)C(=O)N.c1(ccc(cc1)Cl)OC(C(=O)O)(C)C
• Title of publication: Pharmaceutical Co-crystals with Isonicotinamide—Vitamin B3, Clofibric Acid, and Diclofenac—and Two Isonicotinamide Hydrates
• Authors of publication: Báthori, Nikoletta B.; Lemmerer, Andreas; Venter, Gerhard A.; Bourne, Susan A.; Caira, Mino R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 75
• a: 6.9843 ± 0.0002 Å
• b: 15.8948 ± 0.0005 Å
• c: 16.2722 ± 0.0005 Å
• α: 110.079 ± 0.002°
• β: 99.792 ± 0.002°
• γ: 95.324 ± 0.002°
• Cell volume: 1649.48 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0389
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No