Information card for entry 4348432

Structure parameters

• Formula: C26 H48 B9 N Si2 Zr
• Calculated formula: C26 H48 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)CC(=C3C)c1ccccc1)[cH]1[c]4([Si](C)(C)C)[cH]5[c]6([Si](C)(C)C)[cH]71
• 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: 10.1994 ± 0.0015 Å
• b: 11.6367 ± 0.0016 Å
• c: 15.352 ± 0.002 Å
• α: 80.628 ± 0.003°
• β: 74.97 ± 0.003°
• γ: 76.18 ± 0.003°
• Cell volume: 1698.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No