Information card for entry 7213893

Structure parameters

• Formula: C17 H12 Br N O
• Calculated formula: C17 H12 Br N O
• SMILES: c1c2ccccc2ccc1C(=O)Nc1ccc(cc1)Br
• 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: 5.5791 ± 0.0016 Å
• b: 7.683 ± 0.003 Å
• c: 16.223 ± 0.004 Å
• α: 89.07 ± 0.02°
• β: 83.89 ± 0.02°
• γ: 84.51 ± 0.03°
• Cell volume: 688.3 ± 0.4 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: 0.1319
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No