Information card for entry 4121327

Structure parameters

• Formula: C17 H34 B10 S Si
• Calculated formula: C17 H34 B10 S Si
• SMILES: s1cc(C(=C\2[C]3456[C]789(C(CCCC)C2)[BH]2%103[BH]3%117[BH]7%128[BH]849[BH]49%12[BH]%12%117[BH]7%103[BH]352[BH]684[BH]9%1273)\[Si](C)(C)C)cc1
• 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: 13.8786 ± 0.0017 Å
• b: 8.7325 ± 0.0011 Å
• c: 19.944 ± 0.003 Å
• α: 90°
• β: 93.428 ± 0.002°
• γ: 90°
• Cell volume: 2412.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.152
• Residual factor for significantly intense reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.3344
• Weighted residual factors for all reflections included in the refinement: 0.3719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.391
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No