Information card for entry 4072339

Structure parameters

• Common name: Compound 2
• Formula: C68 H48 B F20 N Zr
• Calculated formula: C68 H48 B F20 N Zr
• SMILES: [Zr]123456789([N](c%10ccccc%10)(C)C)([c]%10%11cccc[c]4%11[c]43[c]2([c]1%10C([c]15[cH]6[cH]7[cH]8[cH]91)(C)C)cccc4)C.c1(c(c(c(c(c1F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)F)F)F)F.c1(ccccc1)C.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: 13.368 ± 0.005 Å
• b: 14.468 ± 0.005 Å
• c: 17.283 ± 0.005 Å
• α: 113.805 ± 0.005°
• β: 91.394 ± 0.005°
• γ: 110.625 ± 0.005°
• Cell volume: 2807.6 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1569
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No