Information card for entry 7111827

Structure parameters

• Chemical name: bis(2,3,4,5-tetrafluorophenyl) zirconocene
• Formula: C22 H12 F8 Zr
• Calculated formula: C22 H12 F8 Zr
• SMILES: c1(c(c(cc(c1F)F)[Zr]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]8[cH]7[cH]6[cH]51)c1cc(c(c(c1F)F)F)F)F)F
• Title of publication: Hydrogen activation with perfluorinated organoboranes: 1,2,3-tris(pentafluorophenyl)-4,5,6,7-tetrafluoro-1-boraindene
• Authors of publication: Adrian Y. Houghton; Virve A. Karttunen; Warren E. Piers; Heikki M. Tuononen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1295
• a: 13.7831 ± 0.0003 Å
• b: 13.7152 ± 0.0003 Å
• c: 20.0961 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3798.93 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No