Information card for entry 4348433

Structure parameters

• Formula: C28 H54 B9 N Si3 Zr
• Calculated formula: C28 H54 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(c1ccccc1)=C3[Si](C)(C)C)[cH]1[c]4([Si](C)(C)C)[cH]5[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: 19.53 ± 0.002 Å
• b: 10.2075 ± 0.0012 Å
• c: 20.64 ± 0.002 Å
• α: 90°
• β: 115.677 ± 0.002°
• γ: 90°
• Cell volume: 3708.3 ± 0.7 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: 0.1204
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No