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Information card for entry 7016680
Preview
| Coordinates | 7016680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H54 Cl2 Fe N8 O11 |
|---|---|
| Calculated formula | C49 H48 Cl2 Fe N8 O11 |
| SMILES | [Fe]123([n]4ccccc4C=[N]1[C@@H](COC)c1ccccc1)([n]1ccccc1C=[N]2[C@@H](COC)c1ccccc1)[n]1ccccc1C=[N]3[C@@H](COC)c1ccccc1.N#CC.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].N#CC |
| Title of publication | Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN')(3)(n+) (M = Mn, Fe, Co, Ni and Zn). |
| Authors of publication | Howson, Suzanne E.; Allan, Laura E. N.; Chmel, Nikola P.; Clarkson, Guy J.; Deeth, Robert J.; Faulkner, Alan D.; Simpson, Daniel H.; Scott, Peter |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 40 |
| Pages of publication | 10416 - 10433 |
| a | 13.287 ± 0.0004 Å |
| b | 18.8293 ± 0.0007 Å |
| c | 20.0225 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5009.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.13 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.1718 |
| Weighted residual factors for all reflections included in the refinement | 0.2018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179870 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/66. |
7016680.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016680.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016680.cif |
| 28047 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016673, 7016674, 7016675, 7016676, 7016677, 7016678, 7016679, 7016680 via cif-deposit CGI script. |
7016680.cif |
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Users of the data should acknowledge the original authors of the
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