Information card for entry 2242900

Structure parameters

• Chemical name: 1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene
• Formula: C14 H12 Cl2
• Calculated formula: C14 H12 Cl2
• SMILES: c1(ccc(cc1)CCc1ccc(cc1)Cl)Cl
• 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: 26.6755 ± 0.0019 Å
• b: 9.3259 ± 0.0007 Å
• c: 10.0405 ± 0.0008 Å
• α: 90°
• β: 99.56 ± 0.004°
• γ: 90°
• Cell volume: 2463.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes