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Information card for entry 1512982
Preview
| Coordinates | 1512982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 Cu N3 O6 S |
|---|---|
| Calculated formula | C13 H15 Cu N3 O6 S |
| SMILES | [Cu]12([n]3c(c4[n]1cccc4)cccc3)(OC(=O)C([NH2]2)CS(=O)(=O)[O-])[OH2] |
| Title of publication | Synthesis, characterization and X-ray crystallographic investigation of 2-D hybrid hydrogen bonded and rectangular grid networks in Cu(II) and Co(II) metal complexes |
| Authors of publication | Amal Cherian Kathalikkattil; Kamal Kumar Bisht; P.S. Subramanian; Eringathodi Suresh |
| Journal of publication | Polyhedron |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 7 |
| Pages of publication | 1801 - 1809 |
| a | 7.0926 ± 0.0007 Å |
| b | 9.5222 ± 0.001 Å |
| c | 11.4002 ± 0.0012 Å |
| α | 80.361 ± 0.002° |
| β | 81.178 ± 0.002° |
| γ | 85.604 ± 0.002° |
| Cell volume | 749.06 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0837 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.1675 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512982.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512982.cif |
| 91312 | 2013-12-12 | cif/ Adding structures of 1512982, 1512983 via cif-deposit CGI script. |
1512982.cif |
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Users of the data should acknowledge the original authors of the
structural data.