Information card for entry 4072340

Structure parameters

• Common name: Compound 5
• Formula: C104 H52 B2 F42 Zr2
• Calculated formula: C104 H52 B2 F42 Zr2
• SMILES: [B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(c1F)F)(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([cH]2[c]%11(C1(C)C)[cH]%12[cH]9[cH]%102)[F][Zr]125679%10%11%12([c]%13([c]%141cccc[c]%14%11[c]1%12cccc[c]2%131)C([c]15[cH]6[cH]7[cH]9[cH]%101)(C)C)[F]3)cccc8)cccc4.c1c(cccc1)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(c1F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1c(cccc1)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: 13.045 ± 0.002 Å
• b: 12.697 ± 0.002 Å
• c: 26.825 ± 0.005 Å
• α: 90°
• β: 91.183 ± 0.002°
• γ: 90°
• Cell volume: 4442.1 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1135
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.7977 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No