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Information card for entry 1516548
Preview
Coordinates | 1516548.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H25 Cl N Rh S |
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Calculated formula | C18 H25 Cl N Rh S |
SMILES | [Rh]12345(Cl)([N](=Cc6sccc16)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
Title of publication | Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh |
Authors of publication | Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 6 |
Pages of publication | 2340 |
a | 7.5951 ± 0.0016 Å |
b | 8.5873 ± 0.0019 Å |
c | 28.051 ± 0.006 Å |
α | 90° |
β | 92.441 ± 0.004° |
γ | 90° |
Cell volume | 1827.9 ± 0.7 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0712 |
Residual factor for significantly intense reflections | 0.0464 |
Weighted residual factors for significantly intense reflections | 0.0736 |
Weighted residual factors for all reflections included in the refinement | 0.08 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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