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Information card for entry 4073205
Preview
| Coordinates | 4073205.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 Br2 Cr N |
|---|---|
| Calculated formula | C18 H18 Br2 Cr N |
| SMILES | Br[Cr]12345(Br)[n]6c7c(cccc7ccc6)[c]61[c]2([c]3([c]4([c]56C)C)C)C |
| Title of publication | 1H NMR Investigation of Paramagnetic Chromium(III) Olefin Polymerization Catalysts: Experimental Results, Shift Assignment and Prediction by Quantum Chemical Calculations† |
| Authors of publication | Fernández, Pablo; Pritzkow, Hans; Carbó, Jorge J.; Hofmann, Peter; Enders, Markus |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 18 |
| Pages of publication | 4402 |
| a | 13.5735 ± 0.0009 Å |
| b | 17.4864 ± 0.0011 Å |
| c | 15.5798 ± 0.001 Å |
| α | 90° |
| β | 111.054 ± 0.001° |
| γ | 90° |
| Cell volume | 3451 ± 0.4 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178621 (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 4/07/32. |
4073205.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073205.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073205.cif |
| 46221 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073205, 4073206, 4073207, 4073208, 4073209, 4073210 via cif-deposit CGI script. |
4073205.cif |
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Users of the data should acknowledge the original authors of the
structural data.