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Information card for entry 1550436
Preview
| Coordinates | 1550436.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [NiCl2(PNP-C1-Me)] |
|---|---|
| Formula | C33 H38 Cl2 N2 Ni O4 P2 |
| Calculated formula | C33 H38 Cl2 N2 Ni O4 P2 |
| SMILES | [Ni]1(Cl)(Cl)[P](CN(C[P]1(c1c(OC)cccc1)c1c(OC)cccc1)C)(c1c(OC)cccc1)c1c(OC)cccc1.N#CC |
| Title of publication | Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis. |
| Authors of publication | Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter |
| Journal of publication | Faraday discussions |
| Year of publication | 2019 |
| Journal volume | 215 |
| Journal issue | 0 |
| Pages of publication | 141 - 161 |
| a | 12.8814 ± 0.0002 Å |
| b | 18.6698 ± 0.0003 Å |
| c | 14.5746 ± 0.0002 Å |
| α | 90° |
| β | 105.006 ± 0.0005° |
| γ | 90° |
| Cell volume | 3385.56 ± 0.09 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0254 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0519 |
| Weighted residual factors for all reflections included in the refinement | 0.0537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 224592 (current) | 2019-11-08 | cif/ Updating files of 1550432, 1550433, 1550434, 1550435, 1550436 Original log message: Adding full bibliography for 1550432--1550436.cif. |
1550436.cif |
| 212972 | 2019-01-11 | cif/ Adding structures of 1550432, 1550433, 1550434, 1550435, 1550436 via cif-deposit CGI script. |
1550436.cif |
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Users of the data should acknowledge the original authors of the
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