Information card for entry 4348436

Structure parameters

• Formula: C22 H50 B9 N Si3 Zr
• Calculated formula: C22 H50 B9 N Si3 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=C3[Si](C)(C)C)[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: 11.055 ± 0.004 Å
• b: 30.19 ± 0.009 Å
• c: 10.338 ± 0.003 Å
• α: 90°
• β: 107.929 ± 0.006°
• γ: 90°
• Cell volume: 3282.8 ± 1.8 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: 0.0638
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No