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Information card for entry 1550434
Preview
Coordinates | 1550434.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [PdCl2(PNP-C1-Me)] |
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Formula | C33 H38 Cl2 N2 O4 P2 Pd |
Calculated formula | C33 H38 Cl2 N2 O4 P2 Pd |
SMILES | [Pd]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 | 12.9976 ± 0.0002 Å |
b | 18.6574 ± 0.0003 Å |
c | 14.6755 ± 0.0002 Å |
α | 90° |
β | 105.169 ± 0.0005° |
γ | 90° |
Cell volume | 3434.83 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0287 |
Residual factor for significantly intense reflections | 0.0249 |
Weighted residual factors for significantly intense reflections | 0.0578 |
Weighted residual factors for all reflections included in the refinement | 0.0598 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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