Information card for entry 4078452

Structure parameters

• Formula: C18 H32 B10 Zr
• Calculated formula: C18 H32 B10 Zr
• SMILES: [Zr]123456789([C]%10%11%12%13[BH]%14%15%16[BH]%17%18%19[BH]%20%21%22[BH]%23%10([BH]%10%24%21[BH]%21%18%20[BH]%18%15%17[BH]%15%11%14[BH]%12%23%10[BH]%24%21%18%15)[C]%13%16%19%22C(CCCC)C1)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Reaction of Zirconocene‒Carboryne with Alkenes: Synthesis and Structure of Zirconacyclopentanes with a Carborane Auxiliary
• Authors of publication: Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4435
• a: 10.4877 ± 0.0017 Å
• b: 26.632 ± 0.004 Å
• c: 19.416 ± 0.003 Å
• α: 90°
• β: 104.782 ± 0.003°
• γ: 90°
• Cell volume: 5243.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2297
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No