Information card for entry 4124830

Structure parameters

• Chemical name: 5,14-di(3,5-dimethoxyphenyl)dibenzo[a,m]rubicene
• Formula: C50 H34 O4
• Calculated formula: C50 H34 O4
• SMILES: COc1cc(cc(c1)OC)c1c2ccccc2c2c3c1c1c(c3c3c4c(c(c5cc(cc(c5)OC)OC)c5c3c2c2ccccc52)cccc4)cccc1
• Title of publication: Synthesis, Molecular Packing, and Thin Film Transistors of Dibenzo[a,m]rubicenes.
• Authors of publication: Gu, Xiao; Xu, Xiaomin; Li, Huiyan; Liu, Zhifeng; Miao, Qian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 51
• Pages of publication: 16203 - 16208
• a: 12.0444 ± 0.0006 Å
• b: 5.7447 ± 0.0003 Å
• c: 25.5486 ± 0.0014 Å
• α: 90°
• β: 101.227 ± 0.001°
• γ: 90°
• Cell volume: 1733.92 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0565
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No