Information card for entry 7023786

Structure parameters

• Formula: C61 H70 B F10 P Zr
• Calculated formula: C61 H70 B F10 P Zr
• SMILES: [Zr]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)(C)[CH3][B](CCP(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C
• Title of publication: Reactions of dimethylzirconocene complexes with a vicinal frustrated P/B Lewis pair.
• Authors of publication: Frömel, Silke; Kehr, Gerald; Fröhlich, Roland; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 40
• Pages of publication: 14531 - 14536
• a: 17.5025 ± 0.0003 Å
• b: 23.0203 ± 0.0007 Å
• c: 28.2476 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11381.3 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No