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Information card for entry 4346730
Preview
| Coordinates | 4346730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H40 N5 Ni S4 |
|---|---|
| Calculated formula | C24 H40 N5 Ni S4 |
| Title of publication | Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2]. |
| Authors of publication | Kennedy, Steven R.; Goyal, Puja; Kozar, Morgan N.; Yennawar, Hemant P.; Hammes-Schiffer, Sharon; Lear, Benjamin J. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 4 |
| Pages of publication | 1433 - 1445 |
| a | 9.8856 ± 0.0013 Å |
| b | 10.1476 ± 0.0013 Å |
| c | 15.386 ± 0.002 Å |
| α | 72.931 ± 0.002° |
| β | 79.621 ± 0.002° |
| γ | 89.431 ± 0.002° |
| Cell volume | 1449.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0943 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231940 (current) | 2019-11-23 | cif/ Adding structures of 4346730 via cif-deposit CGI script. |
4346730.cif |
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Users of the data should acknowledge the original authors of the
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