Information card for entry 7107847

Structure parameters

• Formula: C70 H58 B F20 P Zr
• Calculated formula: C70 H58 B F20 P Zr
• SMILES: [Zr]123456789([P](/C1=C(/C)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1(C)[c]2(C)[c]3([c]4(C)[c]51C)C)[c]1(C)[c]6([c]7(C)[c]8(C)[c]91C)C.[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)c1c(F)c(F)c(F)c(F)c1F.C1CCCC1
• Title of publication: Reactions of a methylzirconocene cation with phosphinoalkynes: an alternative pathway for generating Cp2Zr(II) systems
• Authors of publication: Xin Xu; Roland Frohlich; Constantin G. Daniliuc; Gerald Kehr; Gerhard Erker
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6109
• a: 10.6745 ± 0.0002 Å
• b: 15.6839 ± 0.0003 Å
• c: 19.2457 ± 0.0003 Å
• α: 81.78 ± 0.001°
• β: 82.615 ± 0.001°
• γ: 83.286 ± 0.001°
• Cell volume: 3146.54 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No