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Information card for entry 4072196
Preview
| Coordinates | 4072196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H42 N2 O2 Zn |
|---|---|
| Calculated formula | C28 H42 N2 O2 Zn |
| SMILES | [Zn]1(OC(=C)c2c(cc(cc2C)C)C)(OC(=C)c2c(cc(cc2C)C)C)[N](C)(C)CC[N]1(C)C |
| Title of publication | Metalation of 2,4,6-Trimethylacetophenone Using Organozinc Reagents: The Role of the Base in Determining Composition and Structure of the Developing Enolate |
| Authors of publication | Armstrong, David R.; Drummond, Allison M.; Balloch, Liam; Graham, David V.; Hevia, Eva; Kennedy, Alan R. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 22 |
| Pages of publication | 5860 |
| a | 9.4749 ± 0.0003 Å |
| b | 12.6708 ± 0.0003 Å |
| c | 11.6753 ± 0.0003 Å |
| α | 90° |
| β | 98.468 ± 0.001° |
| γ | 90° |
| Cell volume | 1386.39 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178610 (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 4/07/21. |
4072196.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072196.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072196.cif |
| 44284 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072193, 4072194, 4072195, 4072196 via cif-deposit CGI script. |
4072196.cif |
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Users of the data should acknowledge the original authors of the
structural data.