Information card for entry 7023785

Structure parameters

• Formula: C44 H42 B F10 P Zr
• Calculated formula: C44 H42 B F10 P Zr
• SMILES: [Zr]12345678([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)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 24.0134 ± 0.0002 Å
• b: 20.4685 ± 0.0003 Å
• c: 16.1406 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7933.4 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No