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Information card for entry 4104978
Preview
| Coordinates | 4104978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H41 Cl3 Co2 N6 O17.5 P |
|---|---|
| Calculated formula | C19 H40 Cl3 Co2 N6 O17.5 P |
| SMILES | [Co]1234([OH][Co]56([NH]7CC[NH]6CC[NH]5CC7)([OH]3)[O]=P(O4)(Oc3ccccc3)C)[NH]3CC[NH]1CC[NH]2CC3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Mechanism and Transition State Structure of Aryl Methylphosphonate Esters Doubly Coordinated to a Dinuclear Cobalt(III) Center |
| Authors of publication | Guoqiang Feng; Eric A. Tanifum; Harry Adams; Alvan C. Hengge; Nicholas H. Williams |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12771 - 12779 |
| a | 10.3104 ± 0.0008 Å |
| b | 18.2269 ± 0.0016 Å |
| c | 19.6351 ± 0.0017 Å |
| α | 69.55 ± 0.003° |
| β | 76.632 ± 0.003° |
| γ | 73.969 ± 0.002° |
| Cell volume | 3285.6 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1062 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.842 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178795 (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 4/10/49. |
4104978.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104978.cif |
| 88088 | 2013-09-02 | smi/4 Adding SMILES with fixed common simple chemical species in subdir 4 |
4104978.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104978.cif |
| 30155 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4104978 via cif-deposit CGI script. |
4104978.cif |
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Users of the data should acknowledge the original authors of the
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