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Information card for entry 4109820
Preview
| Coordinates | 4109820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [bis(3,6-di-tert-butyl-o-benzosemiquinonato) (2-(pyridine-3-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)) copper(II)] benzene solvate |
|---|---|
| Formula | C46 H62 Cu N3 O6 |
| Calculated formula | C46 H62 Cu N3 O6 |
| SMILES | [Cu]12(Oc3c(C(C)(C)C)ccc(C(C)(C)C)c3O1)(Oc1c(C(C)(C)C)ccc(C(C)(C)C)c1O2)[n]1cc(C2=N(=O)C(C)(C)C(C)(C)[N]2=O)ccc1.c1ccccc1 |
| Title of publication | Ligand Effects on the Ferro- to Antiferromagnetic Exchange Ratio in Bis(o-Semiquinonato)copper(II) |
| Authors of publication | Victor I. Ovcharenko; Elena V. Gorelik; Sergey V. Fokin; Galina V. Romanenko; Vladimir N. Ikorskii; Anna V. Krashilina; Vladimir K. Cherkasov; Gleb A. Abakumov |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10512 - 10521 |
| a | 22.851 ± 0.003 Å |
| b | 11.908 ± 0.0017 Å |
| c | 17.448 ± 0.003 Å |
| α | 90° |
| β | 108.99 ± 0.003° |
| γ | 90° |
| Cell volume | 4489.4 ± 1.2 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.672 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178844 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109820.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109820.cif |
| 58598 | 2012-05-29 | cif/ Adding structures of 4109820 via cif-deposit CGI script. |
4109820.cif |
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