Information card for entry 7117514

Structure parameters

• Formula: C34 H42 B20
• Calculated formula: C34 H42 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]368([C]34%11([BH]461[BH]125[BH]27%10[BH]59%12[BH]%1334[BH]6125)CC)C#Cc1c2cc3ccccc3cc2c(C#C[C]2345[BH]678[BH]9%102[BH]2%113[BH]3%124[C]458([BH]586[BH]679[BH]7%102[BH]2%113[BH]%1245[BH]8672)CC)c2cc3ccccc3cc12
• Title of publication: o-Carborane functionalized pentacenes: synthesis, molecular packing and ambipolar organic thin-film transistors
• Authors of publication: Jixi Guo; Danqing Liu; Jiahui Zhang; Jiji Zhang; Qian Miao; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 12004
• a: 20.184 ± 0.003 Å
• b: 14.426 ± 0.002 Å
• c: 14.526 ± 0.002 Å
• α: 90°
• β: 118.624 ± 0.003°
• γ: 90°
• Cell volume: 3712.7 ± 0.9 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No