Information card for entry 7214681

Structure parameters

• Chemical name: α - picolinamide
• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: O=C(N)c1ncccc1
• 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: 5.1973 ± 0.0003 Å
• b: 7.085 ± 0.0004 Å
• c: 16.4114 ± 0.001 Å
• α: 90°
• β: 101.233 ± 0.004°
• γ: 90°
• Cell volume: 592.74 ± 0.06 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: 0.0524
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No