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Information card for entry 4072340
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Coordinates | 4072340.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Compound 5 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4072340.html
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