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Information card for entry 7111064
Preview
| Coordinates | 7111064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C65 H65 Cl2 Cu2 N11 O11 S4 |
|---|---|
| Calculated formula | C65 H65 Cl2 Cu2 N11 O11 S4 |
| SMILES | [Cu]1234[Cu]56([n]7c(ccc8ccc9ccc([n]1c9c78)C=[N]2c1c(SC)cccc1)C=[N]5c1c(SC)cccc1)[n]1c(ccc2ccc5ccc([n]3c5c12)C=[N]4c1c(SC)cccc1)C=[N]6c1c(SC)cccc1.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Synthesis and structural characterisation of Fe(ii) and Cu(i) complexes of a new tetrafunctional N-donor ligand with dodecahedral or tetrahedral binding domains |
| Authors of publication | Ameerunisha, Sardar; Schneider, Jörg; Meyer, Thomas; Henkel, Gerald; Zacharias, Panthapally S.; Bill, Eckhard |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 21 |
| Pages of publication | 2155 |
| a | 11.188 ± 0.003 Å |
| b | 16.587 ± 0.004 Å |
| c | 17.538 ± 0.004 Å |
| α | 89.54 ± 0.02° |
| β | 84.4 ± 0.02° |
| γ | 87.11 ± 0.02° |
| Cell volume | 3235 ± 1.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111064.cif |
| 180224 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10. |
7111064.cif |
| 96201 | 2014-01-28 | cif/ Adding structures of 7111063, 7111064 via cif-deposit CGI script. |
7111064.cif |
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