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Information card for entry 4072340
Preview
| Coordinates | 4072340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178612 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/23. |
4072340.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072340.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072340.cif |
| 44357 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072339, 4072340, 4072341, 4072342 via cif-deposit CGI script. |
4072340.cif |
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Users of the data should acknowledge the original authors of the
structural data.