Information card for entry 4127923

Structure parameters

• Formula: C50 H32 Cl8 O5
• Calculated formula: C50 H32 Cl8 O5
• Title of publication: Synthesis and Characterization of Oxygen-Embedded Quinoidal Pentacene and Nonacene.
• Authors of publication: Wang, Yanpei; Qiu, Shuhai; Xie, Sheng; Zhou, Long; Hong, Youhua; Chang, Jingjing; Wu, Jishan; Zeng, Zebing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 2169 - 2176
• a: 24.297 ± 0.0013 Å
• b: 7.8094 ± 0.0004 Å
• c: 23.9522 ± 0.0012 Å
• α: 90°
• β: 98.529 ± 0.002°
• γ: 90°
• Cell volume: 4494.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No