Information card for entry 4127808

Structure parameters

• Chemical name: 5,9,14,18-tetrabutyl-bisnaphtho[2',3':3,4]cyclobut[1,2-b:1',2'-i]anthracene
• Formula: C50 H50
• Calculated formula: C50 H50
• SMILES: c12ccccc1c(c1c3cc4cc5c(cc6c7c(c8c(cccc8)c(c7c6c5)CCCC)CCCC)cc4cc3c1c2CCCC)CCCC
• 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: 5.2757 ± 0.0002 Å
• b: 12.2737 ± 0.0005 Å
• c: 14.991 ± 0.0007 Å
• α: 75.6814 ± 0.0014°
• β: 84.387 ± 0.0013°
• γ: 80.6867 ± 0.0012°
• Cell volume: 926.45 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No