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Information card for entry 1514530
Preview
| Coordinates | 1514530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Cu(bpy2py))2OTf*2CH3CN |
|---|---|
| Formula | C33 H27 Cu F6 N7 O6 S2 |
| Calculated formula | C33 H27 Cu F6 N7 O6 S2 |
| SMILES | FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.CC12c3cccc[n]3[Cu]34([n]5c1cccc5c1[n]4cccc1)[n]1c2cccc1c1[n]3cccc1.CC#N.CC#N |
| Title of publication | Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe |
| Authors of publication | Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 3934 |
| a | 9.9247 ± 0.0006 Å |
| b | 13.1783 ± 0.0008 Å |
| c | 14.849 ± 0.0009 Å |
| α | 66.577 ± 0.002° |
| β | 80.638 ± 0.002° |
| γ | 81.873 ± 0.002° |
| Cell volume | 1752.01 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1514530.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. |
1514530.cif |
| 110174 | 2014-04-18 | cif/ Adding structures of 1514528, 1514529, 1514530, 1514531, 1514532 via cif-deposit CGI script. |
1514530.cif |
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Users of the data should acknowledge the original authors of the
structural data.