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Information card for entry 4113162
Preview
| Coordinates | 4113162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H50 Cl6 Cr2 N2 P4 |
|---|---|
| Calculated formula | C60 H50 Cl6 Cr2 N2 P4 |
| SMILES | c1(ccccc1)N1[P](c2ccccc2)(c2ccccc2)[Cr]2([Cl][Cr]3([P](c4ccccc4)(N(c4ccccc4)[P]3(c3ccccc3)c3ccccc3)c3ccccc3)([Cl]2)(Cl)Cl)(Cl)(Cl)[P]1(c1ccccc1)c1ccccc1 |
| Title of publication | Ethylene Tetramerization: A New Route to Produce 1-Octene in Exceptionally High Selectivities |
| Authors of publication | Annette Bollmann; Kevin Blann; John T. Dixon; Fiona M. Hess; Esna Killian; Hulisani Maumela; David S. McGuinness; David H. Morgan; Arno Neveling; Stefanus Otto; Matthew Overett; Alexandra M. Z. Slawin; Peter Wasserscheid; Sven Kuhlmann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 14712 - 14713 |
| a | 9.1642 ± 0.0018 Å |
| b | 15.136 ± 0.003 Å |
| c | 20.242 ± 0.004 Å |
| α | 90° |
| β | 96.767 ± 0.004° |
| γ | 90° |
| Cell volume | 2788.2 ± 1 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.2176 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.867 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178902 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31. |
4113162.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113162.cif |
| 65583 | 2012-09-05 | cif/ Adding structures of 4113162 via cif-deposit CGI script. |
4113162.cif |
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Users of the data should acknowledge the original authors of the
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