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Information card for entry 4066605
Preview
| Coordinates | 4066605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 Cr2 F6 O3 |
|---|---|
| Calculated formula | C22 H30 Cr2 F6 O3 |
| SMILES | [c]12([c]3([Cr]452([c]1([c]4([c]35C)C)C)(O[Cr]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(=O)C(F)(F)F)(C(F)(F)F)=O)C)C |
| Title of publication | Synthesis and X-ray Structure of a Diamagnetic Oxo-Bridged Trifluoromethyl−Chromium(V) Complex: Structural and Computational Comparisons between CF3and CH3Ligands in Two Different Oxidation States of Chromium |
| Authors of publication | Huang, Hui; Rheingold, Arnold L.; Hughes, Russell P. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 16 |
| Pages of publication | 3672 |
| a | 13.91 ± 0.004 Å |
| b | 40.474 ± 0.01 Å |
| c | 8.675 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4884 ± 2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178558 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/66. |
4066605.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066605.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066605.cif |
| 33938 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066605 via cif-deposit CGI script. |
4066605.cif |
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Users of the data should acknowledge the original authors of the
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