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Information card for entry 4321555
Preview
| Coordinates | 4321555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Cu2(TBAN)(py)2](OTf)2 |
|---|---|
| Formula | C50 H46 Cu2 F6 N6 O6 S2 |
| Calculated formula | C50 H46 Cu2 F6 N6 O6 S2 |
| SMILES | C(c1ccccc1)[N]1(Cc2ccccc2)[Cu]2([Cu]3([n]4c(ccc5ccc(C1)[n]2c45)C[N]3(Cc1ccccc1)Cc1ccccc1)[n]1ccccc1)[n]1ccccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | Synthesis and Characterization of Several Dicopper(I) Complexes and a Spin-Delocalized Dicopper(I,II) Mixed-Valence Complex Using a 1,8-Naphthyridine-Based Dinucleating Ligand |
| Authors of publication | Chuan He; Stephen J. Lippard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 5225 - 5231 |
| a | 15.49 ± 0.005 Å |
| b | 15.846 ± 0.005 Å |
| c | 21.07 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 101.369 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 5070 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4321555.cif |
| 179318 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/15. |
4321555.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321555.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321555.cif |
| 18927 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4321555 via cif-deposit CGI script. |
4321555.cif |
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Users of the data should acknowledge the original authors of the
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