Information card for entry 4072342

Structure parameters

• Common name: Compound 7
• Formula: C64 H48 B F15 Zr2
• Calculated formula: C64 H45 B F15 Zr2
• SMILES: [Zr]123456789([CH3][Zr]%10%11%12%13%14%15%16%17%18([c]%19([c]%20%10cccc[c]%11%20[c]%10%12cccc[c]%13%19%10)C([c]%10%14[cH]%15[cH]%16[cH]%17[cH]%18%10)(C)C)C)([c]%10%11[c]4([c]3([c]32cccc[c]1%103)C([c]15[cH]6[cH]7[cH]8[cH]91)(C)C)cccc%11)C.c1(c(c(c(c(c1F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)C)F)F)F
• 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: 17.885 ± 0.002 Å
• b: 13.8749 ± 0.0014 Å
• c: 21.482 ± 0.003 Å
• α: 90°
• β: 98.682 ± 0.011°
• γ: 90°
• Cell volume: 5269.7 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.197
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No