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Information card for entry 1529074
Preview
| Coordinates | 1529074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | VOLF-1 |
|---|---|
| Formula | C18 H18 F2 N O4 V |
| Calculated formula | C18 H18 F2 N O4 V |
| SMILES | [V]123(=O)OCC[N]3(Cc3c(O1)c(cc(F)c3)C)Cc1c(O2)c(cc(F)c1)C |
| Title of publication | Long-Lived LMCT in a d0Vanadium(V) Complex by Internal Conversion to a State of 3dxyCharacter |
| Authors of publication | Choing, Stephanie N.; Francis, Aaron J.; Clendenning, Graham; Schuurman, Michael S.; Sommer, Roger D.; Tamblyn, Isaac; Weare, Walter W.; Cuk, Tanja |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 30 |
| Pages of publication | 17029 |
| a | 17.7691 ± 0.0006 Å |
| b | 7.9596 ± 0.0002 Å |
| c | 25.4492 ± 0.0008 Å |
| α | 90° |
| β | 107.241 ± 0.002° |
| γ | 90° |
| Cell volume | 3437.67 ± 0.18 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529074.cif |
| 152882 | 2015-08-05 | cif/ Updating files of 1529074 Original log message: Adding full bibliography for 1529074.cif. |
1529074.cif |
| 152054 | 2015-07-15 | cif/ Adding structures of 1529074 via cif-deposit CGI script. |
1529074.cif |
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Users of the data should acknowledge the original authors of the
structural data.