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Information card for entry 1513630
Preview
| Coordinates | 1513630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H40 B2 F12 N14 Rh2 |
|---|---|
| Calculated formula | C58 H40 B2 F12 N14 Rh2 |
| SMILES | [F-][B](F)(F)F.[F-][B](F)(F)F.CC#[N][Rh]123(N(C=[N]([Rh]43([N]#CC)([N](=CN1c1ccc(cc1)F)c1ccc(cc1)F)[n]1cccc3c1c1[n]4cccc1c1c3nccn1)c1ccc(cc1)F)c1ccc(cc1)F)[n]1cccc3c1c1[n]2cccc1c1c3nccn1 |
| 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 | 12.764 ± 0.003 Å |
| b | 13.196 ± 0.003 Å |
| c | 20.352 ± 0.004 Å |
| α | 83.78 ± 0.03° |
| β | 72.12 ± 0.03° |
| γ | 66.51 ± 0.03° |
| Cell volume | 2991.7 ± 1.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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. |
1513630.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. |
1513630.cif |
| 105091 | 2014-03-11 | cif/ Adding structures of 1513630, 1513631, 1513632, 1513633, 1513634 via cif-deposit CGI script. |
1513630.cif |
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Users of the data should acknowledge the original authors of the
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