Information card for entry 4500097

Structure parameters

• Chemical name: (isonicotinamide) hydrate Form I
• Formula: C6 H8 N2 O2
• Calculated formula: C6 H8 N2 O2
• SMILES: c1(ccncc1)C(=O)N.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: 7.418 ± 0.002 Å
• b: 10.774 ± 0.003 Å
• c: 16.608 ± 0.005 Å
• α: 90°
• β: 92.686 ± 0.007°
• γ: 90°
• Cell volume: 1325.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No