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Information card for entry 4105487
Preview
| Coordinates | 4105487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Zn(CO2-C6H4-CN4-C6H4-OH2)2(H2O)4(CH3OH)2 |
|---|---|
| Formula | C18 H26 N8 O12 Zn |
| Calculated formula | C18 H26 N8 O12 Zn |
| SMILES | CO.[OH2][Zn](OC(=O)c1nn(c2ccc(cc2)O)nn1)(OC(=O)c1nn(c2ccc(cc2)O)nn1)([OH2])([OH2])[OH2].CO |
| Title of publication | Direct Observation of a Photoinduced Nonstabilized Nitrile Imine Structure in the Solid State |
| Authors of publication | Shao-Liang Zheng; Yizhong Wang; Zhipeng Yu; Qing Lin; Philip Coppens |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 18036 - 18037 |
| a | 12.4251 ± 0.0009 Å |
| b | 5.2084 ± 0.0004 Å |
| c | 19.7678 ± 0.0014 Å |
| α | 90° |
| β | 106.999 ± 0.002° |
| γ | 90° |
| Cell volume | 1223.38 ± 0.16 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178800 (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 4/10/54. |
4105487.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105487.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105487.cif |
| 30683 | 2011-11-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4105487 via cif-deposit CGI script. |
4105487.cif |
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Users of the data should acknowledge the original authors of the
structural data.