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Information card for entry 4105259
Preview
| Coordinates | 4105259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Chlorido{6-[1-(2,6-diisopropylphenylimino-κ<i>N</i>)ethyl]pyridyl- κ<i>N</i>-2-<i>N</i>-(2,6-diisopropylphenyl)carboxamidato- κ<i>N</i>}nickel(II)‒nitromethane (1/2) |
|---|---|
| Formula | C34 H46 Cl N5 Ni O5 |
| Calculated formula | C34 H46 Cl N5 Ni O5 |
| SMILES | [Ni]12([N](=C(c3[n]1c(ccc3)C(=O)N2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)Cl.CN(=O)=O.CN(=O)=O |
| Title of publication | Reaction of a Redox-Active Ligand Complex of Nickel with Dioxygen Probes Ligand-Radical Character |
| Authors of publication | Tony D. Manuel; Jan-Uwe Rohde |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15582 - 15583 |
| a | 14.1976 ± 0.0015 Å |
| b | 15.7496 ± 0.0017 Å |
| c | 16.8785 ± 0.0018 Å |
| α | 90° |
| β | 107.454 ± 0.005° |
| γ | 90° |
| Cell volume | 3600.4 ± 0.7 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178798 (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 4/10/52. |
4105259.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105259.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105259.cif |
| 30453 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105259 via cif-deposit CGI script. |
4105259.cif |
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Users of the data should acknowledge the original authors of the
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