Information card for entry 4127922

Structure parameters

• Formula: C48 H28 Cl8 O4
• Calculated formula: C48 H28 Cl8 O4
• SMILES: C12=C(c3c(cc(c(c3)OC)Cc3c(cccc3Cl)Cl)OC1=CC1C(=C2)Oc2cc(c(cc2C=1c1c(cccc1Cl)Cl)OC)Cc1c(cccc1Cl)Cl)c1c(Cl)cccc1Cl
• 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: 11.333 ± 0.002 Å
• b: 7.4415 ± 0.0015 Å
• c: 25.055 ± 0.006 Å
• α: 90°
• β: 92.183 ± 0.007°
• γ: 90°
• Cell volume: 2111.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1133
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No