Information card for entry 4500098

Structure parameters

• Chemical name: (isonicotinamide) hydrate Form II
• 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: 19.0991 ± 0.0017 Å
• b: 7.4858 ± 0.0007 Å
• c: 22.7304 ± 0.0015 Å
• α: 90°
• β: 123.792 ± 0.005°
• γ: 90°
• Cell volume: 2700.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No