Information card for entry 7210740

Structure parameters

• Formula: C11 H8 Br N3 O
• Calculated formula: C11 H8 Br N3 O
• SMILES: c1cncc(C(=O)Nc2cc(ccc2)Br)n1
• Title of publication: Effect of halogen bonding interaction on supramolecular assembly of halogen-substituted phenylpyrazinamides
• Authors of publication: Khavasi, Hamid Reza; Tehrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3222
• a: 10.1568 ± 0.0001 Å
• b: 11.0027 ± 0.0002 Å
• c: 18.8432 ± 0.0003 Å
• α: 90°
• β: 91.4 ± 0.001°
• γ: 90°
• Cell volume: 2105.14 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No