Information card for entry 2227552

Structure parameters

• Chemical name: <i>N</i>-(4-Bromophenyl)pyrazine-2-carboxamide
• Formula: C11 H8 Br N3 O
• Calculated formula: C11 H8 Br N3 O
• SMILES: Brc1ccc(NC(=O)c2nccnc2)cc1
• Title of publication: <i>N</i>-(4-Bromophenyl)pyrazine-2-carboxamide
• Authors of publication: de Lima Ferreira, Marcelle; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2722 - o2723
• a: 5.8396 ± 0.0004 Å
• b: 7.3317 ± 0.0007 Å
• c: 13.3362 ± 0.0012 Å
• α: 101.67 ± 0.004°
• β: 96.728 ± 0.005°
• γ: 110.524 ± 0.005°
• Cell volume: 512.55 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes