Information card for entry 4127811

Structure parameters

• Chemical name: 5,9,14,18-tetrahexyl-7,16-bis(triisopropylethynyl)bisnaphtho[2',3':3,4]cyclobut[1,2-b:1',2'-i]anthracene
• Formula: C80 H106 Si2
• Calculated formula: C80 H106 Si2
• SMILES: C(C)(C)[Si](C(C)C)(C(C)C)C#Cc1c2cc3c4c(c(c5c(c4CCCCCC)cccc5)CCCCCC)c3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3c4c(c5ccccc5c(c4c3cc12)CCCCCC)CCCCCC
• 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: 11.9595 ± 0.0007 Å
• b: 12.1909 ± 0.0007 Å
• c: 13.5416 ± 0.0008 Å
• α: 83.5564 ± 0.0015°
• β: 78.4471 ± 0.0015°
• γ: 64.2983 ± 0.0014°
• Cell volume: 1742.23 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1517
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No