Information card for entry 2242901

Structure parameters

• Chemical name: 1-Bromo-4-[2-(4-chlorophenyl)ethyl]benzene
• Formula: C14 H12 Br2
• Calculated formula: C14 H12 Br2
• SMILES: Brc1ccc(cc1)CCc1ccc(Br)cc1
• Title of publication: 1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry
• Authors of publication: Jotani, Mukesh M.; Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 623 - 630
• a: 10.8761 ± 0.0002 Å
• b: 7.5157 ± 0.0001 Å
• c: 15.6131 ± 0.0003 Å
• α: 90°
• β: 106.177 ± 0.001°
• γ: 90°
• Cell volume: 1225.71 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes