Information card for entry 4069596

Structure parameters

• Formula: C21 H28 B10 Zr
• Calculated formula: C21 H28 B10 Zr
• SMILES: [Zr]123456789([C]%10%11%12%13[C]%14%15%16(C(=C1c1ccccc1)C)[BH]1%17%10[BH]%10%18%14[BH]%14%19%15[BH]%15%11%16[BH]%11%16%19[BH]%19%18%14[BH]%14%17%10[BH]%10%121[BH]%13%15%11[BH]%16%19%14%10)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Reaction of Zirconocene−Carboryne Precursor with Alkynes: An Efficient Route to Zirconacyclopentenes Incorporating a Carboranyl Unit
• Authors of publication: Ren, Shikuo; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4106
• a: 8.9382 ± 0.0016 Å
• b: 10.4782 ± 0.0019 Å
• c: 13.004 ± 0.002 Å
• α: 91.021 ± 0.003°
• β: 102.776 ± 0.003°
• γ: 93.479 ± 0.003°
• Cell volume: 1185 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No