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Information card for entry 4087998
Preview
Coordinates | 4087998.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C78.5 H83.5 B Cl1.5 F24 Ir O3 P S |
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Calculated formula | C78.5 H83.5 B Cl1.5 F24 Ir O3 P S |
Title of publication | Iridium-Catalyzed Asymmetric Hydrogenation with Simple Cyclohexane-Based P/S Ligands: In Situ HP-NMR and DFT Calculations for the Characterization of Reaction Intermediates |
Authors of publication | Borràs, Carlota; Biosca, Maria; Pàmies, Oscar; Diéguez, Montserrat |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 21 |
Pages of publication | 5321 |
a | 19.6567 ± 0.0005 Å |
b | 13.3264 ± 0.0003 Å |
c | 29.9066 ± 0.0008 Å |
α | 90° |
β | 92.176 ± 0.001° |
γ | 90° |
Cell volume | 7828.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 9 |
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 | 0.1035 |
Residual factor for significantly intense reflections | 0.073 |
Weighted residual factors for significantly intense reflections | 0.1805 |
Weighted residual factors for all reflections included in the refinement | 0.1969 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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