Information card for entry 7210001

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: Halogen bonding synthon crossover in conformational polymorphism
• Authors of publication: Khavasi, Hamid Reza; Tehrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 5813
• a: 10.0863 ± 0.0005 Å
• b: 10.9647 ± 0.0004 Å
• c: 18.8209 ± 0.0009 Å
• α: 90°
• β: 92.043 ± 0.004°
• γ: 90°
• Cell volume: 2080.14 ± 0.16 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No