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Information card for entry 4321557
Preview
| Coordinates | 4321557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cu2(TBAN)(1-Me-Im)2](OTf)2 |
|---|---|
| Formula | C52 H58 Cu2 F6 N8 O7 S2 |
| Calculated formula | C52 H48 Cu2 F6 N8 O7 S2 |
| SMILES | [Cu]12([Cu]3([n]4c(ccc5ccc([n]1c45)C[N]2(Cc1ccccc1)Cc1ccccc1)C[N]3(Cc1ccccc1)Cc1ccccc1)[n]1cn(cc1)C)[n]1cn(cc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC |
| 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 | 11.8651 ± 0.0002 Å |
| b | 12.5037 ± 0.0002 Å |
| c | 20.9961 ± 0.0004 Å |
| α | 72.875 ± 0.001° |
| β | 88.507 ± 0.001° |
| γ | 68.779 ± 0.001° |
| Cell volume | 2763.61 ± 0.09 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.837 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179318 (current) | 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. |
4321557.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321557.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321557.cif |
| 18929 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4321557 via cif-deposit CGI script. |
4321557.cif |
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Users of the data should acknowledge the original authors of the
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