Information card for entry 4069604

Structure parameters

• Formula: C23 H33 B10 N Zr
• Calculated formula: C23 H33 B10 N Zr
• SMILES: [Zr]123456789([C]%10%11%12%13[C]%14%15%16(C(=C1c1ccccc1)CN(C)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]5[cH]4[cH]3[cH]21)[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: 10.4318 ± 0.0015 Å
• b: 14.015 ± 0.002 Å
• c: 18.515 ± 0.003 Å
• α: 90.885 ± 0.003°
• β: 99.698 ± 0.002°
• γ: 96.732 ± 0.003°
• Cell volume: 2648.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No