Information card for entry 7117515

Structure parameters

• Formula: C38 H50 B20
• Calculated formula: C38 H50 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]379([C]34%11([BH]471[BH]125[BH]268[BH]5%10%12[BH]%1334[BH]7125)CCCC)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)CCCC)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: 6.7399 ± 0.0011 Å
• b: 9.6832 ± 0.0016 Å
• c: 30.293 ± 0.005 Å
• α: 90°
• β: 93.691 ± 0.004°
• γ: 90°
• Cell volume: 1972.9 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• 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: 0.1577
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.3067
• Weighted residual factors for all reflections included in the refinement: 0.3423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No