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Information card for entry 7224517
Preview
| Coordinates | 7224517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrakisvinylpyridine bisisothiocyanato nickel(II) phenanthrene.benzene |
|---|---|
| Formula | C80 H72 N12 Ni2 S4 |
| Calculated formula | C80 H72 N12 Ni2 S4 |
| Title of publication | Werner clathrate formation with polyaromatic hydrocarbons: comparison of different crystallisation methods |
| Authors of publication | Wicht, Merrill M.; Su, Hong; Báthori, Nikoletta B.; Nassimbeni, Luigi R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 14 |
| Pages of publication | 2509 |
| a | 10.4819 ± 0.0009 Å |
| b | 16.8458 ± 0.0014 Å |
| c | 22.569 ± 0.0019 Å |
| α | 100.059 ± 0.002° |
| β | 100.131 ± 0.002° |
| γ | 102.908 ± 0.002° |
| Cell volume | 3727.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224517.cif |
| 181625 | 2016-04-05 | cif/ Updating files of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 Original log message: Adding full bibliography for 7224512--7224520.cif. |
7224517.cif |
| 177619 | 2016-03-05 | cif/ Adding structures of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 via cif-deposit CGI script. |
7224517.cif |
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Users of the data should acknowledge the original authors of the
structural data.