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Information card for entry 4346731
Preview
| Coordinates | 4346731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H38 N3 Ni0.5 S2 |
|---|---|
| Calculated formula | C20 H38 N3 Ni0.5 S2 |
| 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 | 7.9683 ± 0.0019 Å |
| b | 20.411 ± 0.005 Å |
| c | 14.249 ± 0.004 Å |
| α | 90° |
| β | 97.122 ± 0.005° |
| γ | 90° |
| Cell volume | 2299.6 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1303 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231941 (current) | 2019-11-23 | cif/ Adding structures of 4346731 via cif-deposit CGI script. |
4346731.cif |
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Users of the data should acknowledge the original authors of the
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