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Information card for entry 4321739
Preview
| Coordinates | 4321739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-methylimidazole-chlorocobaloxime |
|---|---|
| Chemical name | trans-bis(Dimethylglyoximato)-chloro-1-methylimidazole-cobalt(iii) |
| Formula | C12 H20 Cl Co N6 O4 |
| Calculated formula | C12 H20 Cl Co N6 O4 |
| SMILES | [Co]12(Cl)([n]3cn(cc3)C)(N(=O)=C(C(=[N]1O)C)C)[N](O)=C(C(=N2=O)C)C |
| Title of publication | Use of 13C-1H NMR Coupling Constants To Assess the Binding of Imidazole Ring Ligands to Metals |
| Authors of publication | Scott J. Moore; Rene J. Lachicotte; Sharon T. Sullivan; Luigi G. Marzilli |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 383 - 390 |
| a | 8.9783 ± 0.0015 Å |
| b | 9.0136 ± 0.0015 Å |
| c | 11.48 ± 0.003 Å |
| α | 86.059 ± 0.018° |
| β | 84.022 ± 0.017° |
| γ | 68.483 ± 0.012° |
| Cell volume | 859.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179320 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/17. |
4321739.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321739.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321739.cif |
| 19543 | 2011-05-18 | ../uploads/cif-deposit/cod/cif Adding structures of 4321739 via cif-deposit CGI script. |
4321739.cif |
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Users of the data should acknowledge the original authors of the
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