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Information card for entry 7043123
Preview
| Coordinates | 7043123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H22 Ni S2 Se2 |
|---|---|
| Calculated formula | C11 H22 Ni S2 Se2 |
| SMILES | [Ni]123[S](C(C[Se]2)(C)C)CCC[S]1C(C)(C)C[Se]3 |
| Title of publication | Electrocatalytic Proton Reduction by a Model for [NiFeSe] Hydrogenases |
| Authors of publication | Gezer, Gamze; Durán Jiménez, Dinesh; Siegler, Maxime A.; Bouwman, Elisabeth |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 7.2301 ± 0.0002 Å |
| b | 10.3586 ± 0.0002 Å |
| c | 10.5707 ± 0.0003 Å |
| α | 90° |
| β | 103.465 ± 0.003° |
| γ | 90° |
| Cell volume | 769.92 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.023 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0486 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196990 (current) | 2017-05-26 | cif/ Adding structures of 7043123, 7043124, 7043125 via cif-deposit CGI script. |
7043123.cif |
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