Information card for entry 4065406

Structure parameters

• Formula: C25 H29 B10 N Zr
• Calculated formula: C25 H29 B10 N Zr
• SMILES: [Zr]123456789%10([n]%11c(C2=C([C]2%12%13%14[C]%15%16%171[BH]1%182[BH]2%19%14[BH]%14%20%12[BH]%12%13%17[BH]%13%17%20[BH]%20%19%14[BH]%14%182[BH]2%151[BH]%16%12%13[BH]%17%20%142)c1ccccc1)cccc%11)([cH]1[cH]%10[cH]5[cH]4[cH]31)[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: 10.3747 ± 0.0012 Å
• b: 23.269 ± 0.003 Å
• c: 11.4809 ± 0.0012 Å
• α: 90°
• β: 108.179 ± 0.003°
• γ: 90°
• Cell volume: 2633.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No