Information card for entry 7213897

Structure parameters

• Formula: C16 H11 Br N2 O
• Calculated formula: C16 H11 Br N2 O
• SMILES: c12ccccc1ccc(C(=O)Nc1ccc(cc1)Br)n2
• Title of publication: Synthon crossover between halogen⋯π and halogen⋯halogen interaction
• Authors of publication: Khavasi, Hamid Reza; Ghanbarpour, Alireza; Tehrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 749
• a: 6.364 ± 0.003 Å
• b: 17.187 ± 0.009 Å
• c: 12.649 ± 0.007 Å
• α: 90°
• β: 102.71 ± 0.04°
• γ: 90°
• Cell volume: 1349.6 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No