Information card for entry 7119984

Structure parameters

• Formula: C13 H18 B10 S2
• Calculated formula: C13 H18 B10 S2
• SMILES: s1c(cc2c1cc1ccsc1c2)[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]158[BH]8%129[BH]96%10[BH]6%10%12[BH]%1258[BH]2%111[BH]4%10%12[BH]3796
• Title of publication: Dehydrogenative cross-coupling of o-carborane with thiophenes via Ir-catalyzed regioselective cage B-H and C(sp(2))-H activation.
• Authors of publication: Quan, Yangjian; Lyu, Hairong; Xie, Zuowei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 35
• Pages of publication: 4818 - 4821
• a: 7.801 ± 0.0002 Å
• b: 11.7472 ± 0.0003 Å
• c: 20.3556 ± 0.0005 Å
• α: 75.44 ± 0.002°
• β: 81.373 ± 0.002°
• γ: 89.986 ± 0.002°
• Cell volume: 1783.68 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No