Information card for entry 7206879

Structure parameters

• Common name: Isonicotinamide
• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: c1(ccncc1)C(=O)N
• Title of publication: Expanding the crystal landscape of isonicotinamide: concomitant polymorphism and co-crystallisation
• Authors of publication: Eccles, Kevin S.; Deasy, Rebecca E.; Fábián, László; Braun, Doris E.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6923
• a: 11.0819 ± 0.0006 Å
• b: 7.9976 ± 0.0004 Å
• c: 9.985 ± 0.0005 Å
• α: 90°
• β: 94.048 ± 0.001°
• γ: 90°
• Cell volume: 882.75 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No