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Information card for entry 1512888
Preview
| Coordinates | 1512888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H44 Cl2 Cu3 N8 O22 |
|---|---|
| Calculated formula | C46 H44 Cl2 Cu3 N8 O22 |
| SMILES | [Cu]123([OH]C)[N]4=C5C(O[Cu]6(O5)(OCl(=O)(=O)=O)(OC5C(O6)=[N]6[Cu]78([OH]C)[N]=5c5c(C(=[N]8CC[N]7=C(c7c6cccc7)C(=O)OC)C(=O)OC)cccc5)OCl(=O)(=O)=O)=[N]1c1ccccc1C(=[N]2CC[N]3=C(C(=O)OC)c1c4cccc1)C(=O)OC |
| Title of publication | Polynuclear complexes of a new macrocyclic oxamide metalloligand: Syntheses, crystal structures and deoxyribonucleic acid cleavage and magnetic properties |
| Authors of publication | Xiao-Ming Shi; Chang-Xin Li; Xiao-Zeng Li; Shi Ren; Li-Na Zhu |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 395 |
| Pages of publication | 197 - 202 |
| a | 10.933 ± 0.002 Å |
| b | 19.912 ± 0.004 Å |
| c | 13.023 ± 0.003 Å |
| α | 90° |
| β | 114.42 ± 0.03° |
| γ | 90° |
| Cell volume | 2581.5 ± 1.1 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
1512888.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. |
1512888.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512888.cif |
| 91049 | 2013-12-03 | cif/ Adding structures of 1512888 via cif-deposit CGI script. |
1512888.cif |
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