Information card for entry 1507230

Structure parameters

• Chemical name: 1,4-Bis(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctylbenzene
• Formula: C34 H58 O4
• Calculated formula: C34 H58 O4
• SMILES: O1C(OCC(C1)(C)C)c1c(CCCCCCCC)cc(c(c1)CCCCCCCC)C1OCC(C)(C)CO1
• Title of publication: High Carrier Mobility in a Series of New Semiconducting PPV-Type Polymers
• Authors of publication: Krebs, Frederik C.; Jørgensen, Mikkel
• Journal of publication: Macromolecules
• Year of publication: 2003
• Journal volume: 36
• Journal issue: 12
• Pages of publication: 4374
• a: 5.714 ± 0.002 Å
• b: 16.601 ± 0.007 Å
• c: 17.899 ± 0.007 Å
• α: 108.577 ± 0.007°
• β: 98.008 ± 0.008°
• γ: 97.567 ± 0.008°
• Cell volume: 1565.4 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2269
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No