Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039543
Preview
| Coordinates | 7039543.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2,9-dimesityl-1,10-phenanthroline)(2,9-dimethyl-5,6-dihydro-1,10-phenanthroline-5,6-epoxide)copper(I) hexafluorophosphate |
|---|---|
| Formula | C47 H46 Cu F6 N4 O2 P |
| Calculated formula | C47 H46 Cu F6 N4 O2 P |
| SMILES | [Cu]12([n]3c4c5[n]1c(c1c(cc(cc1C)C)C)ccc5ccc4ccc3c1c(C)cc(cc1C)C)[n]1c3c4[n]2c(ccc4[C@H]2O[C@H]2c3ccc1C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C |
| 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 | 12.2119 ± 0.0007 Å |
| b | 19.4616 ± 0.001 Å |
| c | 18.3772 ± 0.001 Å |
| α | 90° |
| β | 105.972 ± 0.001° |
| γ | 90° |
| Cell volume | 4199 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
7039543.cif |
| 183517 | 2016-06-16 | cif/ Adding structures of 7039541, 7039542, 7039543 via cif-deposit CGI script. |
7039543.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.