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Information card for entry 7012057
Preview
| Coordinates | 7012057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H16 Cl3 Cr N6 O |
|---|---|
| Calculated formula | C13 H16 Cl3 Cr N6 O |
| SMILES | [Cr]1(Cl)(Cl)(Cl)([n]2c(n(cc2)C)C(=O)c2[n]1ccn2C)[N]#CC.N#CC |
| Title of publication | Synthesis, characterisation and catalytic behaviour of a novel class of chromium(III) and vanadium(III) complexes containing bi- and tri-dentate imidazole chelating ligands: a comparative study |
| Authors of publication | Thomas Rüther; Kingsley J. Cavell; Nathalie C. Braussaud; Brian W. Skelton; Allan H. White |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 24 |
| Pages of publication | 4684 - 4693 |
| a | 6.9757 ± 0.0002 Å |
| b | 14.6946 ± 0.0005 Å |
| c | 17.5803 ± 0.0006 Å |
| α | 90° |
| β | 94.419 ± 0.001° |
| γ | 90° |
| Cell volume | 1796.71 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| Goodness-of-fit parameter for all reflections | 0.983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7012057.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012057.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012057.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012057.cif |
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Users of the data should acknowledge the original authors of the
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