Information card for entry 7023788

Structure parameters

• Formula: C60 H72 B F10 O2 P Zr
• Calculated formula: C60 H72 B F10 O2 P Zr
• SMILES: [Zr]12345678(OC(=O)[P+](CC[B](C)(c9c(F)c(F)c(F)c(F)c9F)c9c(F)c(F)c(F)c(F)c9F)(c9c(cc(cc9C)C)C)c9c(cc(cc9C)C)C)(C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.C1CCCC1
• 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: 9.0108 ± 0.0001 Å
• b: 25.1301 ± 0.0004 Å
• c: 24.9895 ± 0.0004 Å
• α: 90°
• β: 92.229 ± 0.001°
• γ: 90°
• Cell volume: 5654.4 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No