Information card for entry 4033896

Structure parameters

• Formula: C34 H30 O
• Calculated formula: C34 H30 O
• SMILES: O(c1ccc2ccc3c4ccc5cccc6ccc(c7ccc1c2c37)c4c56)CCCCCCCC
• Title of publication: Isolation and Characterization of the Unexpected 1- n-Octyloxyperopyrene: A Solution-Processable p-Type Organic Semiconductor.
• Authors of publication: Martínez-Abadía, Marta; Antonicelli, Gabriella; Saeki, Akinori; Melle-Franco, Manuel; Mateo-Alonso, Aurelio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3270 - 3274
• a: 8.2223 ± 0.0005 Å
• b: 13.7606 ± 0.0007 Å
• c: 41.901 ± 0.003 Å
• α: 90°
• β: 92.92 ± 0.006°
• γ: 90°
• Cell volume: 4734.7 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1608
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.3253
• Weighted residual factors for all reflections included in the refinement: 0.371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No