Information card for entry 2103055

Structure parameters

• Chemical name: N-(4-methylphenyl)pyrazinecarboxamide
• Formula: C12 H11 N3 O
• Calculated formula: C12 H11 N3 O
• SMILES: n1c(cncc1)C(=O)Nc1ccc(C)cc1
• Title of publication: Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides
• Authors of publication: Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: 84 - 100
• a: 14.0039 ± 0.0003 Å
• b: 5.6916 ± 0.0002 Å
• c: 13.3466 ± 0.0003 Å
• α: 90°
• β: 101.638 ± 0.0012°
• γ: 90°
• Cell volume: 1041.92 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No