Information card for entry 7117513

Structure parameters

• Formula: C32 H38 B20
• Calculated formula: C32 H38 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[BH]625[BH]251[BH]%11%14([BH]%15962)[C]4%135([C]37%10%12C#Cc1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)C#C[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]158[BH]586[BH]23([BH]%12%1015)[C]47%118C)C
• 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: 11.066 ± 0.008 Å
• b: 13.248 ± 0.004 Å
• c: 14.418 ± 0.005 Å
• α: 114.692 ± 0.005°
• β: 103.244 ± 0.007°
• γ: 94.149 ± 0.007°
• Cell volume: 1835.3 ± 1.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1922
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No