Information card for entry 4127924

Structure parameters

• Formula: C41 H24 Cl6 O4
• Calculated formula: C41 H24 Cl6 O4
• SMILES: Clc1c(C2c3c(OC4C=2C=C2Oc5ccc(OC)cc5C(=C2C=4)c2c(Cl)cccc2Cl)cc(c(OC)c3)Cc2c(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: 10.195 ± 0.004 Å
• b: 13.289 ± 0.007 Å
• c: 16.613 ± 0.008 Å
• α: 73.338 ± 0.015°
• β: 86.579 ± 0.014°
• γ: 84.425 ± 0.014°
• Cell volume: 2144.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1317
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No