Information card for entry 4505655

Structure parameters

• Chemical name: isonicotinamide : form I
• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: n1ccc(cc1)C(=O)N
• Title of publication: Do Polymorphic Compounds Make Good Cocrystallizing Agents? A Structural Case Study that Demonstrates the Importance of Synthon Flexibility
• Authors of publication: Aakeröy, Christer B.; Beatty, Alicia M.; Helfrich, Brian A.; Nieuwenhuyzen, Mark
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 159
• a: 10.1756 ± 0.0011 Å
• b: 5.7319 ± 0.0006 Å
• c: 10.034 ± 0.001 Å
• α: 90°
• β: 98.042 ± 0.007°
• γ: 90°
• Cell volume: 579.48 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No