Information card for entry 7214461

Structure parameters

• Formula: C11 H8 Br N3 O
• Calculated formula: C11 H8 Br N3 O
• SMILES: c1cncc(C(=O)Nc2ccc(cc2)Br)n1
• Title of publication: Strengthening N⋯X halogen bonding via nitrogen substitution in the aromatic framework of halogen-substituted arylpyrazinamides
• Authors of publication: Khavasi, Hamid Reza; Hosseini, Mahdieh; Tehrani, Alireza Azhdari; Naderi, Soheila
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4546
• a: 5.8743 ± 0.0006 Å
• b: 7.5065 ± 0.0007 Å
• c: 13.3959 ± 0.0009 Å
• α: 101.489 ± 0.007°
• β: 96.656 ± 0.007°
• γ: 110.39 ± 0.008°
• Cell volume: 531.44 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No