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Information card for entry 7118801
Preview
Coordinates | 7118801.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Compound S2 |
---|---|
Formula | C45 H44 Cl Ir N4 O S2 |
Calculated formula | C45 H44 Cl Ir N4 O S2 |
SMILES | O(c1ccc(c2[nH][n]([Ir]34(Cl)([n]5c(sc6c5cc(cc6)C(C)(C)C)c5c3cccc5)[n]3c(sc5c3cc(cc5)C(C)(C)C)c3c4cccc3)c(c2)C)cc1)C |
Title of publication | Chiral-at-metal iridium complex for efficient enantioselective transfer hydrogenation of ketones. |
Authors of publication | Tian, Cheng; Gong, Lei; Meggers, Eric |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2016 |
Journal volume | 52 |
Journal issue | 22 |
Pages of publication | 4207 - 4210 |
a | 18.999 ± 0.004 Å |
b | 13.938 ± 0.003 Å |
c | 18.33 ± 0.004 Å |
α | 90° |
β | 100.52 ± 0.03° |
γ | 90° |
Cell volume | 4772.3 ± 1.8 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0751 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.1642 |
Weighted residual factors for all reflections included in the refinement | 0.1909 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7118801.html
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