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Information card for entry 1557359
Preview
Coordinates | 1557359.cif |
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Original paper (by DOI) | HTML |
Formula | C38 H43 Cl2 N P2 Ru S |
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Calculated formula | C38 H43 Cl2 N P2 Ru S |
SMILES | [Ru]12(Cl)(Cl)([S](CC[NH]2CC[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Engineering Catalysts for Selective Ester Hydrogenation |
Authors of publication | Dub, Pavel A.; Batrice, Rami J.; Gordon, John C.; Scott, Brian L.; Minko, Yury; Schmidt, Jurgen G.; Williams, Robert F. |
Journal of publication | Organic Process Research & Development |
Year of publication | 2020 |
a | 10.1683 ± 0.0007 Å |
b | 17.5052 ± 0.0012 Å |
c | 20.3353 ± 0.0014 Å |
α | 90° |
β | 100.513 ± 0.002° |
γ | 90° |
Cell volume | 3558.9 ± 0.4 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0391 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.1117 |
Weighted residual factors for all reflections included in the refinement | 0.1131 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.984 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
248352 (current) | 2020-02-21 | cif/ Adding structures of 1557354, 1557355, 1557356, 1557357, 1557358, 1557359 via cif-deposit CGI script. |
1557359.cif |
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Users of the data should acknowledge the original authors of the
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