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Information card for entry 7016677
Preview
| Coordinates | 7016677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H53 Cl2 N7 Ni O10 |
|---|---|
| Calculated formula | C48 H53 Cl2 N7 Ni O10 |
| SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)C(=O)C.C(#N)C.[Ni]123([N](=Cc4[n]1cccc4)[C@@H](C)c1ccccc1)([N]([C@@H](C)c1ccccc1)=Cc1[n]2cccc1)[n]1c(C=[N]3[C@H](c2ccccc2)C)cccc1 |
| 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 | 12.1724 ± 0.0003 Å |
| b | 13.3579 ± 0.0002 Å |
| c | 15.4379 ± 0.0003 Å |
| α | 90° |
| β | 103.831 ± 0.001° |
| γ | 90° |
| Cell volume | 2437.38 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7016677.cif |
| 179870 | 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. |
7016677.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016677.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016677.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. |
7016677.cif |
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Users of the data should acknowledge the original authors of the
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