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Information card for entry 4335941
Preview
| Coordinates | 4335941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H52 Cl4 Cu2 N8 O16 |
|---|---|
| Calculated formula | C46 H52 Cl4 Cu2 N8 O16 |
| SMILES | C1(=C(Cl)C(=O)C(=C(C1=O)Cl)O[Cu]123[N](Cc4cccc[n]14)(Cc1cccc[n]21)Cc1cccc[n]31)O[Cu]123[N](Cc4cccc[n]14)(Cc1[n]2cccc1)Cc1cccc[n]31.CO.CO.[O-]Cl(=O)(=O)=O.CO.CO.[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 | 10.8982 ± 0.0016 Å |
| b | 11.903 ± 0.002 Å |
| c | 12.648 ± 0.003 Å |
| α | 114.922 ± 0.012° |
| β | 111.09 ± 0.013° |
| γ | 94.632 ± 0.013° |
| Cell volume | 1334.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0416 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4335941.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. |
4335941.cif |
| 101909 | 2014-02-19 | cif/ Adding structures of 4335941 via cif-deposit CGI script. |
4335941.cif |
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Users of the data should acknowledge the original authors of the
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