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Information card for entry 7039542
Preview
| Coordinates | 7039542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2,9-dimesityl-1,10-phenanthroline)(2,9-dimethyl-1,10-phenanthroline)copper(I) hexafluorophosphate |
|---|---|
| Formula | C44 H40 Cu F6 N4 P |
| Calculated formula | C44 H40 Cu F6 N4 P |
| SMILES | [Cu]12([n]3c(c4c(C)cc(C)cc4C)ccc4ccc5ccc([n]1c5c34)c1c(C)cc(C)cc1C)[n]1c(C)ccc3ccc4ccc([n]2c4c13)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis, structure, ultrafast kinetics, and light-induced dynamics of CuHETPHEN chromophores. |
| Authors of publication | Kohler, Lars; Hayes, Dugan; Hong, Jiyun; Carter, Tyler J.; Shelby, Megan L.; Fransted, Kelly A.; Chen, Lin X.; Mulfort, Karen L. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 24 |
| Pages of publication | 9871 - 9883 |
| a | 13.3154 ± 0.0007 Å |
| b | 21.425 ± 0.0011 Å |
| c | 13.5787 ± 0.0007 Å |
| α | 90° |
| β | 99.9985 ± 0.0007° |
| γ | 90° |
| Cell volume | 3814.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039542.cif |
| 183517 | 2016-06-16 | cif/ Adding structures of 7039541, 7039542, 7039543 via cif-deposit CGI script. |
7039542.cif |
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Users of the data should acknowledge the original authors of the
structural data.