Information card for entry 4065402

Structure parameters

• Formula: C21 H27 B10 N Zr
• Calculated formula: C21 H27 B10 N Zr
• SMILES: [n]12c(ccc3ccccc13)[Zr]134567892([cH]2[cH]1[cH]3[cH]4[cH]52)([C]1234[BH]5%10%11[BH]%12%132[BH]2%143[BH]3%151[BH]1%16%17[BH]%185([BH]5%10%12[BH]%10%13%14[BH]231[BH]%16%185%10)[CH]4%11%15%17)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 10.811 ± 0.003 Å
• b: 10.573 ± 0.003 Å
• c: 14.089 ± 0.004 Å
• α: 90°
• β: 112.161 ± 0.004°
• γ: 90°
• Cell volume: 1491.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No