Information card for entry 1504056

Structure parameters

• Formula: C66 H66
• Calculated formula: C66 H66
• SMILES: c12c3c4c5c6c1c1c7c8c2c(cc(c8)C(C)(C)C)c2c3c(cc(c2)C(C)(C)C)c2c4c(cc(c2)C(C)(C)C)c2c5c(cc(c2)C(C)(C)C)c2c6c(cc(c2)C(C)(C)C)c1cc(c7)C(C)(C)C
• Title of publication: Oxidative C-C bond formation (Scholl reaction) with DDQ as an efficient and easily recyclable oxidant.
• Authors of publication: Zhai, Linyi; Shukla, Ruchi; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3474 - 3477
• a: 15.0858 ± 0.0004 Å
• b: 17.9286 ± 0.0005 Å
• c: 17.9396 ± 0.0005 Å
• α: 90°
• β: 94.962 ± 0.002°
• γ: 90°
• Cell volume: 4833.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No