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Information card for entry 4335939
Preview
| Coordinates | 4335939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H58 Cl2 Cu2 N12 O8 |
|---|---|
| Calculated formula | C66 H58 Cl2 Cu2 N12 O8 |
| SMILES | c12c(N(c3ccccc3)[Cu]34(N2c2ccccc2)[N](Cc2cccc[n]32)(Cc2cccc[n]42)Cc2ccccn2)cc2c(c1)N(c1ccccc1)[Cu]13(N2c2ccccc2)[N](Cc2cccc[n]12)(Cc1cccc[n]31)Cc1ccccn1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes through Rational Bridge Variation |
| Authors of publication | David Schweinfurth; Marat M. Khusniyarov; Denis Bubrin; Stephan Hohloch; Cheng-Yong Su; Biprajit Sarkar |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 10332 - 10339 |
| a | 11.142 ± 0.0001 Å |
| b | 19.6064 ± 0.0002 Å |
| c | 14.7665 ± 0.0002 Å |
| α | 90° |
| β | 111.539 ± 0.001° |
| γ | 90° |
| Cell volume | 3000.54 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4335939.cif |
| 179462 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/59. |
4335939.cif |
| 101907 | 2014-02-19 | cif/ Adding structures of 4335939 via cif-deposit CGI script. |
4335939.cif |
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Users of the data should acknowledge the original authors of the
structural data.