Information card for entry 4348435

Structure parameters

• Formula: C25 H46 B9 N Si2 Zr
• Calculated formula: C25 H46 B9 N Si2 Zr
• SMILES: [Zr]123456789%10([N](CC[C]%11%12%134[BH]4%143[BH]3%152[BH]2%161[BH]1%17%18[BH]%19%11([BH]%11%12%14[BH]%124%15[BH]321[BH]%17%19%11%12)[C]5%13%16%18)(C)CC(=C6)c1ccccc1)[cH]1[cH]7[c]8([cH]9[c]%101[Si](C)(C)C)[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: 10.7196 ± 0.0014 Å
• b: 17.942 ± 0.002 Å
• c: 16.946 ± 0.002 Å
• α: 90°
• β: 96.343 ± 0.004°
• γ: 90°
• Cell volume: 3239.3 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No