Information card for entry 4127810

Structure parameters

• Chemical name: 5,9,14,18-tetraoctyl-bisnaphtho[2',3':3,4]cyclobut[1,2-b:1',2'-i]anthracene
• Formula: C66 H82
• Calculated formula: C66 H82
• SMILES: c1c2cc3c4c(c(c5ccccc5c4CCCCCCCC)CCCCCCCC)c3cc2cc2cc3c4c(c5ccccc5c(c4c3cc12)CCCCCCCC)CCCCCCCC
• 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: 18.5667 ± 0.0008 Å
• b: 5.4401 ± 0.0002 Å
• c: 26.2707 ± 0.001 Å
• α: 90°
• β: 100.313 ± 0.0013°
• γ: 90°
• Cell volume: 2610.59 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No