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Information card for entry 1540437
Preview
Coordinates | 1540437.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H44 Br Ir O P2 S2 |
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Calculated formula | C36 H44 Br Ir O P2 S2 |
SMILES | Br[Ir]123C(c4c(c5c(cccc5)s4)[P]2(C(C)C)C(C)C)(c2c(c4c(cccc4)s2)[P]3(C(C)C)C(C)C)O1.c1(ccccc1)C |
Title of publication | Mechanistic studies on the addition of hydrogen to iridaepoxide complexes with subsequent elimination of water |
Authors of publication | Doyle, Lauren E.; Piers, Warren E.; Borau-Garcia, Javier; Sgro, Michael J.; Spasyuk, Denis M. |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 2 |
Pages of publication | 921 |
a | 14.5417 ± 0.0003 Å |
b | 11.2071 ± 0.0002 Å |
c | 22.7055 ± 0.0005 Å |
α | 90° |
β | 106.959 ± 0.001° |
γ | 90° |
Cell volume | 3539.41 ± 0.13 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0214 |
Residual factor for significantly intense reflections | 0.0201 |
Weighted residual factors for significantly intense reflections | 0.0491 |
Weighted residual factors for all reflections included in the refinement | 0.0497 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
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/1540437.html
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