Information card for entry 7201930

Structure parameters

• Formula: C28 H23 Cl
• Calculated formula: C28 H23 Cl
• SMILES: Clc1cc(c(c2c3c4c(c5c(cc(C)cc5C)C)cccc4c3ccc2)cc1)C
• Title of publication: Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations
• Authors of publication: Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 2686 - 2694
• a: 8.084 ± 0.003 Å
• b: 15.976 ± 0.005 Å
• c: 32.417 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4187 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No