Information card for entry 4065405

Structure parameters

• Formula: C23 H33 B10 N Zr
• Calculated formula: C23 H33 B10 N Zr
• SMILES: [Zr]123456789([n]%10c8ccc(c%10)C#CCCCC)([C]8%10%11%12[CH]%13%14%15[BH]%16%178[BH]8%18%10[BH]%10%19%11[BH]%11%12%13[BH]%12%13%19[BH]%19%18%10[BH]%10%178[BH]8%14%16[BH]%15%11%12[BH]%13%19%108)([cH]8[cH]3[cH]2[cH]9[cH]18)[cH]1[cH]7[cH]6[cH]5[cH]41
• Title of publication: Reaction of a Zirconocene‒Carboryne Complex with Pyridines: Ligand C‒H Activation
• Authors of publication: Ren, Shikuo; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5953
• a: 10.98 ± 0.02 Å
• b: 20.13 ± 0.04 Å
• c: 13.07 ± 0.02 Å
• α: 90°
• β: 111.14 ± 0.03°
• γ: 90°
• Cell volume: 2694 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1815
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.308
• Weighted residual factors for all reflections included in the refinement: 0.3777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No