Information card for entry 4348429

Structure parameters

• Formula: C17 H40 B9 N Si2 Zr
• Calculated formula: C17 H40 B9 N Si2 Zr
• SMILES: [Zr]123456789%10([N](CC[C]%11%12%131[CH]1%142[BH]2%158[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%16%158[BH]8%142[BH]2%121[BH]%139%10[BH]%11%1682)(C)C3)[cH]1[cH]4[c]5([Si](C)(C)C)[cH]6[c]71[Si](C)(C)C
• Title of publication: Synthesis, structure, and alkyne insertion of a mixed-sandwich zirconacarborane alkyl
• Authors of publication: Liu, Dongmei; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 467
• a: 15.927 ± 0.003 Å
• b: 9.976 ± 0.002 Å
• c: 17.407 ± 0.004 Å
• α: 90°
• β: 101.138 ± 0.004°
• γ: 90°
• Cell volume: 2713.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No