Information card for entry 4121325

Structure parameters

• Formula: C21 H39 B10 Si
• Calculated formula: C21 H39 B10 Si
• SMILES: [Si](C(=C\1[C]2345[C]678(C(CCCC)C1)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)\c1c(cccc1C)C)(C)(C)C
• Title of publication: Three-Component [2+2+1] Cross-cyclotrimerization of Carboryne, Unactivated Alkene, and Trimethylsilylalkyne Co-mediated by Zr and Ni
• Authors of publication: Yangjian Quan; Jiji Zhang; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18742 - 18745
• a: 20.303 ± 0.003 Å
• b: 10.0272 ± 0.0016 Å
• c: 13.974 ± 0.002 Å
• α: 90°
• β: 100.98 ± 0.004°
• γ: 90°
• Cell volume: 2792.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2592
• Residual factor for significantly intense reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.3013
• Weighted residual factors for all reflections included in the refinement: 0.3921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No