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Information card for entry 1513632
Preview
| Coordinates | 1513632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H54 B2 F12 N16 Rh2 |
|---|---|
| Calculated formula | C78 H54 B2 F12 N16 Rh2 |
| SMILES | [Rh]123([Rh]4([N](=CN1c1ccc(cc1)F)c1ccc(cc1)F)(N(C=[N]2c1ccc(cc1)F)c1ccc(cc1)F)([n]1c2c5[n]4cccc5c4nc5c(nc4c2ccc1)cc1c(c5)cccc1)[N]#CC)([n]1cccc2c1c1[n]3cccc1c1nc3c(nc21)cc1c(c3)cccc1)[N]#CC.N#CC.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Directional charge transfer and highly reducing and oxidizing excited states of new dirhodium(ii,ii) complexes: potential applications in solar energy conversion |
| Authors of publication | Li, Zhanyong; Leed, Nicholas A.; Dickson-Karn, Nicole M.; Dunbar, Kim R.; Turro, Claudia |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 727 |
| a | 14.698 ± 0.003 Å |
| b | 26.636 ± 0.005 Å |
| c | 23.354 ± 0.007 Å |
| α | 90° |
| β | 123.59 ± 0.02° |
| γ | 90° |
| Cell volume | 7616 ± 4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 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 | 0.0871 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1578 |
| Weighted residual factors for all reflections included in the refinement | 0.1709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1513632.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. |
1513632.cif |
| 105091 | 2014-03-11 | cif/ Adding structures of 1513630, 1513631, 1513632, 1513633, 1513634 via cif-deposit CGI script. |
1513632.cif |
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