Information card for entry 4127812

Structure parameters

• Chemical name: 5,9,14,18-tetramethyl-7,16-bis(triisopropylethynyl)bisnaphtho[2',3':3,4]cyclobut[1,2-b:1',2'-i]anthracene
• Formula: C60 H66 Si2
• Calculated formula: C60 H66 Si2
• SMILES: c1c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc4c5c(c6ccccc6c(c5c4cc3c(c2cc2c3c(c4ccccc4c(C)c3c12)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C)C
• Title of publication: Crystal Engineering of Biphenylene-Containing Acenes for High-Mobility Organic Semiconductors.
• Authors of publication: Wang, Jinlian; Chu, Ming; Fan, Jian-Xun; Lau, Tsz-Ki; Ren, Ai-Min; Lu, Xinhui; Miao, Qian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3589 - 3596
• a: 8.4074 ± 0.0002 Å
• b: 22.0519 ± 0.0005 Å
• c: 13.4051 ± 0.0003 Å
• α: 90°
• β: 93.3748 ± 0.0013°
• γ: 90°
• Cell volume: 2480.98 ± 0.1 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: 0.089
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No