Information card for entry 7214680

Structure parameters

• Chemical name: Picolinamide
• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: c1(ncccc1)C(=O)N
• Title of publication: Resolved structures of two picolinamide polymorphs. Investigation of the dimorphic system behaviour under conditions relevant to co-crystal synthesis
• Authors of publication: Évora, António O. L.; Castro, Ricardo A. E.; Maria, Teresa M. R.; Rosado, Mário T. S.; Silva, M. Ramos; Canotilho, João; Eusébio, M. Ermelinda S.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8649
• a: 5.3463 ± 0.0002 Å
• b: 11.3075 ± 0.0005 Å
• c: 19.94 ± 0.001 Å
• α: 90°
• β: 98.087 ± 0.003°
• γ: 90°
• Cell volume: 1193.45 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No