Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101985
Preview
| Coordinates | 8101985.cif |
|---|
| Chemical name | (η^5^-2,4-dimethylpentadienyl)[η^2^-rel-(aR)-a-[[(1R,5E)-5-[(1,1- dimethylethyl)imino]-1,3-dimethyl-2-cyclopenten-1-yl]methyl]-N- (1-methylethyl)benzenemethanaminato-κN][2-(isocyano-κC)-2-methylpropane]- zirconium |
|---|---|
| Formula | C34 H53 N3 Zr |
| Calculated formula | C34 H53 N3 Zr |
| SMILES | [Zr]1234(N([C@H](C[C@]7(C=C(C[C@]27N1C(C)(C)C)C)C)c1ccccc1)C(C)C)(C#[N]C(C)(C)C)C[C]3(=[CH]4C(=C)C)C.[Zr]1234(N([C@@H](C[C@@]7(C=C(C[C@@]27N1C(C)(C)C)C)C)c1ccccc1)C(C)C)(C#[N]C(C)(C)C)C[C]3(=[CH]4C(=C)C)C |
| Title of publication | Crystal structure of (η^5^-2,4-dimethylpentadienyl)[η ^2^-rel-(aR)-a-[[(1R,5E)-5-[(1,1-dimethylethyl)imino]-1,3-dimethyl- 2-cyclopenten-1-yl]methyl]-N-(1-methylethyl)-benzenemethanaminato- κN][2-(isocyano-κC)-2-methyl-propane]zirconium, Zr(C~7~H~11~) (C~22~H~33~N~2~)(C~4~H~9~NC) |
| Authors of publication | Ernst, R. D.; Kulsomphob, V.; Arif, A. M. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 293 - 295 |
| a | 10.752 ± 0.004 Å |
| b | 12.245 ± 0.003 Å |
| c | 12.72 ± 0.005 Å |
| α | 82.6 ± 0.02° |
| β | 82.88 ± 0.03° |
| γ | 86.66 ± 0.02° |
| Cell volume | 1646.4 ± 1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101985.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101985.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101985.cif |
| 12724 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101985 via cif-deposit CGI script. |
8101985.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.