Information card for entry 4124828

Structure parameters

• Chemical name: 5,14-di(trimethylsilylethynyl)dibenzo[a,m]rubicene
• Formula: C44 H34 Si2
• Calculated formula: C44 H34 Si2
• SMILES: [Si](C)(C)(C)C#Cc1c2ccccc2c2c3c(c4ccccc4c13)c1c3c(c(c4c5c(c2c14)cccc5)C#C[Si](C)(C)C)cccc3
• 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: 23.848 ± 0.003 Å
• b: 19.628 ± 0.003 Å
• c: 7.4604 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3492.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1532
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No