Information card for entry 1516833

Structure parameters

• Formula: C48 H48 O6
• Calculated formula: C48 H48 O6
• SMILES: O=C1c2cc3cc4cc5OC(Oc5cc4cc3cc2C(=O)c2cc3cc4cc5OC(Oc5cc4cc3cc12)(CC(C)C)CC(C)C)(CC(C)C)CC(C)C
• Title of publication: Synthesis and optical properties of dioxolane-functionalized hexacenes and heptacenes.
• Authors of publication: Bruzek, Matthew J.; Anthony, John E.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3608 - 3610
• a: 6.0156 ± 0.0002 Å
• b: 8.3441 ± 0.0003 Å
• c: 18.7234 ± 0.0006 Å
• α: 95.527 ± 0.003°
• β: 97.68 ± 0.002°
• γ: 99.574 ± 0.003°
• Cell volume: 911.63 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0572
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No