Information card for entry 4026843

Structure parameters

• Formula: C68 H80 O
• Calculated formula: C68 H80 O
• SMILES: c1c(cc2c3c1c1c4cc(ccc4c4ccc(cc4c1c1cc(cc(c31)c1c2c2cc(ccc2c2ccc(cc12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(C)OCC
• 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: 10.3497 ± 0.0001 Å
• b: 18.0455 ± 0.0002 Å
• c: 28.4735 ± 0.0003 Å
• α: 90°
• β: 96.591 ± 0.001°
• γ: 90°
• Cell volume: 5282.72 ± 0.1 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: 0.1079
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No