Information card for entry 4065407

Structure parameters

• Formula: C15 H21 B10 N
• Calculated formula: C15 H21 B10 N
• SMILES: N1c2c(C([C]3456[CH]789[BH]%10%113[BH]3%124[BH]4%135[BH]567[BH]67%13[BH]%13%124[BH]4%113[BH]38%10[BH]956[BH]7%1343)c3c1cccc3)cccc2
• 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: 22.782 ± 0.004 Å
• b: 11.675 ± 0.002 Å
• c: 6.5301 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1736.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No