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Information card for entry 7054985
Preview
| Coordinates | 7054985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H38 Cl4 Cu N6 O5 |
|---|---|
| Calculated formula | C30 H38 Cl4 Cu N6 O5 |
| SMILES | [Cu](Cl)(Cl)([OH]CC)([n]1cn(nc1)[C@@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C)[n]1cn(nc1)[C@@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C.[Cu](Cl)(Cl)([OH]CC)([n]1cn(nc1)[C@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C)[n]1cn(nc1)[C@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C |
| Title of publication | Two Cu(ii) complexes of triadimefon: crystal structure, antifungal activities and structure‒activity relationship |
| Authors of publication | Li, Jie; Xi, Teng; Yan, Biao; Yang, Mingyan; Song, Jirong; Ma, Haixia |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 9 |
| Pages of publication | 6997 |
| a | 9.0593 ± 0.0012 Å |
| b | 12.8399 ± 0.0017 Å |
| c | 16.926 ± 0.002 Å |
| α | 87.738 ± 0.002° |
| β | 74.848 ± 0.002° |
| γ | 70.694 ± 0.002° |
| Cell volume | 1791.1 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7054985.cif |
| 155215 | 2015-09-08 | cif/ Updating files of 7054984, 7054985 Original log message: Adding full bibliography for 7054984--7054985.cif. |
7054985.cif |
| 140567 | 2015-07-07 | cif/ Adding structures of 7054984, 7054985 via cif-deposit CGI script. |
7054985.cif |
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