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Information card for entry 4072339
Preview
| Coordinates | 4072339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| 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. |
4072339.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072339.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072339.cif |
| 44357 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072339, 4072340, 4072341, 4072342 via cif-deposit CGI script. |
4072339.cif |
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Users of the data should acknowledge the original authors of the
structural data.