Information card for entry 4127921

Structure parameters

• Formula: C67 H34 Cl10 O6
• Calculated formula: C67 H34 Cl10 O6
• SMILES: Clc1c(Cc2c(OC)cc3C(=C4C=C5Oc6cc7C(=C8C=C9Oc%10ccc(OC)cc%10C(=C9C=C8Oc7cc6C(=C5C=C4Oc3c2)c2c(Cl)cccc2Cl)c2c(Cl)cccc2Cl)c2c(Cl)cccc2Cl)c2c(Cl)cccc2Cl)c(Cl)ccc1
• 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: 11.5455 ± 0.0012 Å
• b: 18.2487 ± 0.0017 Å
• c: 22.786 ± 0.002 Å
• α: 107.665 ± 0.006°
• β: 96.056 ± 0.007°
• γ: 96.264 ± 0.007°
• Cell volume: 4498.2 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2021
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.3
• Weighted residual factors for all reflections included in the refinement: 0.3547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No