Information card for entry 4026845

Structure parameters

• Chemical name: 2,7,12,17,22,17-Hexakis(1,1-dimethylethyl)hexabenzo[a,c,k,m,u,w] trinaphthylene 1,2-dibromobenzene solvate
• Formula: C84 H82 Br2
• Calculated formula: C84 H82 Br2
• Title of publication: t-Butyl Biphenylation of o-Dibromoarenes: A Route to Soluble Polycyclic Aromatic Hydrocarbons
• Authors of publication: Bharat Kumar; Christoph E. Strasser; Benjamin T. King
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 311 - 316
• a: 14.406 ± 0.0006 Å
• b: 15.0572 ± 0.0006 Å
• c: 15.9486 ± 0.0006 Å
• α: 72.458 ± 0.003°
• β: 77.005 ± 0.003°
• γ: 78.846 ± 0.003°
• Cell volume: 3184.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1985
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No