Information card for entry 4072341

Structure parameters

• Common name: Compound 6
• Formula: C104 H52 B2 Cl2 F40 Zr2
• Calculated formula: C104 H52 B2 Cl2 F40 Zr2
• SMILES: [B-](c1c(F)c(c(c(F)c1F)F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[c]123[c]45[c]6([c]78[c]3([Zr]39%10%11%122567([c]2(C1(C)C)[cH]%11[cH]%12[cH]3[cH]92)[Cl][Zr]1235679%11%12([c]%13([c]%141cccc[c]%12%14[c]1%11cccc[c]2%131)C([c]13[cH]5[cH]7[cH]6[cH]91)(C)C)[Cl]%10)cccc8)cccc4.c1(ccccc1)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(ccccc1)C
• Title of publication: Structural Characterization of a Cationic Zirconocene Dimethylaniline Complex and Related Catalytically Relevant Species
• Authors of publication: Wilson, Polly A.; Wright, Joseph A.; Oganesyan, Vasily S.; Lancaster, Simon J.; Bochmann, Manfred
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6371
• a: 10.2127 ± 0.0008 Å
• b: 13.5318 ± 0.0014 Å
• c: 16.5965 ± 0.0015 Å
• α: 81.864 ± 0.008°
• β: 83.95 ± 0.007°
• γ: 81.446 ± 0.007°
• Cell volume: 2236.9 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No