Information card for entry 4500094

Structure parameters

• Chemical name: (isonicotinamide).(nicotinamide)
• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: c1(cnccc1)C(=O)N
• 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: 7.9828 ± 0.0004 Å
• b: 10.9899 ± 0.0008 Å
• c: 14.7699 ± 0.0011 Å
• α: 68.585 ± 0.003°
• β: 87.3 ± 0.004°
• γ: 79.219 ± 0.004°
• Cell volume: 1184.7 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No