Information card for entry 2103067

Structure parameters

• Chemical name: N-(2-chloro-4-fluorophenyl)pyrazinecarboxamide
• Formula: C11 H7 Cl F N3 O
• Calculated formula: C11 H7 Cl F N3 O
• SMILES: n1c(cncc1)C(=O)Nc1c(Cl)cc(F)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: 18.733 ± 0.004 Å
• b: 3.8502 ± 0.0008 Å
• c: 14.839 ± 0.003 Å
• α: 90°
• β: 99.472 ± 0.003°
• γ: 90°
• Cell volume: 1055.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.6709 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No