Information card for entry 4078125

Structure parameters

• Formula: C11 H28 B20
• Calculated formula: C11 H28 B20
• SMILES: [C]12345[C]678(C[C@@]91C=CC=C[C@H]9[C]19%10%11[CH]%12%13%14[BH]%15%161[BH]1%179[BH]9%18%10[BH]%10%11%12[BH]%11%12%18[BH]%18%179[BH]9%161[BH]1%13%15[BH]%14%10%11[BH]%12%1891)[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.[C]12345[C]678(C[C@]91C=CC=C[C@@H]9[C]19%10%11[CH]%12%13%14[BH]%15%161[BH]1%179[BH]9%18%10[BH]%10%11%12[BH]%11%12%18[BH]%18%179[BH]9%161[BH]1%13%15[BH]%14%10%11[BH]%12%1891)[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: 13.6925 ± 0.0007 Å
• b: 13.7304 ± 0.0006 Å
• c: 13.7522 ± 0.0006 Å
• α: 61.838 ± 0.001°
• β: 88.833 ± 0.001°
• γ: 77.774 ± 0.001°
• Cell volume: 2218.17 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1368
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No