Information card for entry 1504246

Structure parameters

• Formula: C39 H42
• Calculated formula: C39 H42
• SMILES: c12c3c(c4c(c1C(c1ccccc21)(CC)CC)c1ccccc1C4(CC)CC)C(c1c3cccc1)(CC)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: 10.8889 ± 0.0003 Å
• b: 18.2557 ± 0.0003 Å
• c: 30.536 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6070.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No