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Information card for entry 4089102
Preview
Coordinates | 4089102.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H58 N4 O Ru |
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Calculated formula | C58 H58 N4 O Ru |
SMILES | C12N3CCN1[C@H](C)c1c(ccc4ccccc14)[Ru]1456=2(C[C@@H]3c2cccc3ccccc23)[C@H]2N(CCN2[C@@H](c2c3ccccc3ccc2)C)[C@H](C)[C]21=[CH]4[CH]5=[CH]6c1ccccc21.O1CCCC1 |
Title of publication | A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and Its Activation Pathway |
Authors of publication | Paul, Daniel; Beiring, Bernhard; Plois, Markus; Ortega, Nuria; Kock, Slawomir; Schlüns, Danny; Neugebauer, Johannes; Wolf, Robert; Glorius, Frank |
Journal of publication | Organometallics |
Year of publication | 2016 |
Journal volume | 35 |
Journal issue | 20 |
Pages of publication | 3641 |
a | 11.1012 ± 0.0001 Å |
b | 13.1064 ± 0.0001 Å |
c | 31.3204 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4557.02 ± 0.07 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 1 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0371 |
Residual factor for significantly intense reflections | 0.0347 |
Weighted residual factors for significantly intense reflections | 0.0876 |
Weighted residual factors for all reflections included in the refinement | 0.0887 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4089102.html
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