Information card for entry 4065403

Structure parameters

• Formula: C25 H29 B10 N Zr
• Calculated formula: C25 H29 B10 N Zr
• SMILES: [BH]1234[BH]567[BH]892[BH]21%10[BH]19%11[BH]958[BH]587[C]736%12C3c6ccccc6N([Zr]6%13%14%15%16%17%18%19([C]42%20%12[BH]257[BH]1%10%20[BH]982%11)([cH]1[cH]%14[cH]%13[cH]%19[cH]61)[cH]1[cH]%18[cH]%17[cH]%16[cH]1%15)c1c3cccc1
• 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: 15.571 ± 0.003 Å
• b: 15.993 ± 0.003 Å
• c: 10.2276 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2546.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No