Information card for entry 4078124

Structure parameters

• Formula: C14 H34 B20
• Calculated formula: C14 H34 B20
• SMILES: [C]12345[C]678([C@H]9C%10[C@@H]1[C@H]1[C@@H]9C1(C(C)(C)C)[C]19%11%12[C]%13%14%15%10[BH]%10%161[BH]1%17%13[BH]%13%18%14[BH]%149%15[BH]9%15%18[BH]%18%17%13[BH]%13%161[BH]1%11%10[BH]%12%149[BH]%15%18%131)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• Title of publication: Reaction of Carboryne with Alkylbenzenes
• Authors of publication: Wang, Sunewang Rixin; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3316
• a: 12.8235 ± 0.0004 Å
• b: 19.04 ± 0.0006 Å
• c: 20.2987 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4956.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No