Information card for entry 1505515

Structure parameters

• Formula: C62 H72
• Calculated formula: C62 H72
• SMILES: CC(c1ccc2c(c1)C13c4cc(ccc4c4c(C3(c3c2ccc(c3)C(C)(C)C)c2c(c3c1cc(cc3)C(C)(C)C)ccc(c2)C(C)(C)C)cc(cc4)C(C)(C)C)C(C)(C)C)(C)C
• Title of publication: Hexabenzo[4.4.4]propellane: a helical molecular platform for the construction of electroactive materials.
• Authors of publication: Debroy, Paromita; Lindeman, Sergey V.; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4091 - 4094
• a: 13.9425 ± 0.0002 Å
• b: 25.564 ± 0.0004 Å
• c: 14.1545 ± 0.0002 Å
• α: 90°
• β: 103.492 ± 0.001°
• γ: 90°
• Cell volume: 4905.8 ± 0.13 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: 0.0608
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No