Information card for entry 4087166

Structure parameters

• Formula: C53 H24 B F20 N Zr
• Calculated formula: C53 H24 B F20 N Zr
• SMILES: [Zr]123456789([n]%10ccccc%10C(=C1c1ccccc1)c1ccccc1)([cH]1[cH]5[cH]4[cH]3[cH]91)[cH]1[cH]8[cH]6[cH]2[cH]71.Fc1c(F)c(F)c(F)c(F)c1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Zirconocene-Based Methods for the Preparation of BN-Indenes: Application to the Synthesis of 1,5-Dibora-4a,8a-diaza-1,2,3,5,6,7-hexaaryl-4,8-dimethyl-s-indacenes
• Authors of publication: Morgan, Matthew M.; Patrick, Evan A.; Rautiainen, J. Mikko; Tuononen, Heikki M.; Piers, Warren E.; Spasyuk, Denis M.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 11.5751 ± 0.0001 Å
• b: 11.5751 ± 0.0001 Å
• c: 34.248 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4588.65 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No