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Information card for entry 1550054
Preview
| Coordinates | 1550054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H92 N2 O6 V |
|---|---|
| Calculated formula | C54 H92 N2 O6 V |
| SMILES | [V]123(Oc4ccccc4O1)(Oc1ccccc1O2)Oc1ccccc1O3.[NH+](CCCCCC)(CCCCCC)CCCCCC.[NH+](CCCCCC)(CCCCCC)CCCCCC |
| Title of publication | Counterion Influence on Dynamic Spin Properties in a V(IV) Complex |
| Authors of publication | Lin, Chun-Yi; Ngendahimana, Thacien; Eaton, Gareth; Eaton, Sandra S.; Zadrozny, Joseph |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 21.013 ± 0.005 Å |
| b | 23.356 ± 0.006 Å |
| c | 15.4 ± 0.003 Å |
| α | 90° |
| β | 132.546 ± 0.006° |
| γ | 90° |
| Cell volume | 5568 ± 2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.37 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.1717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211531 (current) | 2018-10-19 | cif/ Adding structures of 1550053, 1550054 via cif-deposit CGI script. |
1550054.cif |
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