Information card for entry 4500096

Structure parameters

• Chemical name: (isonicotinamide).(diclofenac)
• Formula: C20 H17 Cl2 N3 O3
• Calculated formula: C20 H17 Cl2 N3 O3
• SMILES: c1(ccncc1)C(=O)N.c1(c(cccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
• 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: 7.4641 ± 0.0003 Å
• b: 8.8223 ± 0.0002 Å
• c: 14.8006 ± 0.0006 Å
• α: 89.144 ± 0.002°
• β: 87.628 ± 0.002°
• γ: 82.788 ± 0.002°
• Cell volume: 966.04 ± 0.06 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: 0.0548
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No