Information card for entry 4065404

Structure parameters

• Formula: C23 H33 B10 N Zr
• Calculated formula: C23 H33 B10 N Zr
• SMILES: [Zr]123456789([n]%10c9cccc%10C#CCCCC)([C]9%10%11%12[CH]%13%14%15[BH]%16%179[BH]9%18%10[BH]%10%19%11[BH]%11%12%13[BH]%12%13%19[BH]%19%18%10[BH]%10%179[BH]9%14%16[BH]%15%11%12[BH]%13%19%109)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 12.8057 ± 0.0004 Å
• b: 28.1392 ± 0.0008 Å
• c: 8.4877 ± 0.0002 Å
• α: 90°
• β: 120.85°
• γ: 90°
• Cell volume: 2625.74 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0702
• 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