Information card for entry 1504247

Structure parameters

• Formula: C118 H122 O8
• Calculated formula: C118 H122 O8
• SMILES: C1(c2ccccc2c2cc3C(c4c5C(c6cc7c8ccccc8C(c7cc6c5c5c6cc7C(c8ccccc8c7cc6C(c5c4c3cc12)(CC)CC)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)(CC)CC)(CC)CC)(c1ccc(cc1)C)c1ccc(cc1)C.O(C(=O)C)CC.O(C(=O)C)CC.O(C(=O)C)CC.O(C(=O)C)CC
• Title of publication: Synthesis and electronic properties of isotruxene-derived star-shaped ladder-type oligophenylenes: bandgap tuning with two-dimensional conjugation.
• Authors of publication: Yang, Jye-Shane; Huang, Hsin-Hau; Liu, Yi-Hung; Peng, Shie-Ming
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4942 - 4945
• a: 19.1412 ± 0.0004 Å
• b: 12.114 ± 0.0002 Å
• c: 40.84 ± 0.0013 Å
• α: 90°
• β: 91.949 ± 0.003°
• γ: 90°
• Cell volume: 9464.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No