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Information card for entry 4130300
Preview
| Coordinates | 4130300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [Cu(dmp)(PPh2Pr)2(PF6)] |
|---|---|
| Formula | C44 H46 Cu F6 N2 P3 |
| Calculated formula | C44 H46 Cu F6 N2 P3 |
| SMILES | c1(ccc2ccc3ccc(C)[n]4c3c2[n]1[Cu]4([P](c1ccccc1)(c1ccccc1)CCC)[P](CCC)(c1ccccc1)c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Photocatalytic CO2 Reduction Using Cu(I) Photosensitizers with a Fe(II) Catalyst. |
| Authors of publication | Takeda, Hiroyuki; Ohashi, Kenji; Sekine, Akiko; Ishitani, Osamu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 13 |
| Pages of publication | 4354 - 4357 |
| a | 9.6839 ± 0.00018 Å |
| b | 15.3663 ± 0.0003 Å |
| c | 27.7105 ± 0.0005 Å |
| α | 90° |
| β | 96.276 ± 0.0007° |
| γ | 90° |
| Cell volume | 4098.77 ± 0.13 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130300.cif |
| 240781 | 2019-11-25 | cif/ Adding structures of 4130299, 4130300 via cif-deposit CGI script. |
4130300.cif |
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Users of the data should acknowledge the original authors of the
structural data.