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Information card for entry 4084781
Preview
Coordinates | 4084781.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H30 Ir N2 O12.5 S2 |
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Calculated formula | C20 H30 Ir N2 O12.5 S2 |
SMILES | c1ccc(c2c3c(ccc[n]3[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)[OH2])O)O.[O-]S(=O)(=O)O.O=S(=O)([O-])O.O.O |
Title of publication | Positional Effects of Hydroxy Groups on Catalytic Activity of Proton-Responsive Half-Sandwich Cp*Iridium(III) Complexes |
Authors of publication | Suna, Yuki; Ertem, Mehmed Z.; Wang, Wan-Hui; Kambayashi, Hide; Manaka, Yuichi; Muckerman, James T.; Fujita, Etsuko; Himeda, Yuichiro |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 22 |
Pages of publication | 6519 |
a | 13.4731 ± 0.0007 Å |
b | 13.5878 ± 0.0007 Å |
c | 14.8653 ± 0.0008 Å |
α | 106.012 ± 0.001° |
β | 98.189 ± 0.001° |
γ | 100.218 ± 0.001° |
Cell volume | 2521.1 ± 0.2 Å3 |
Cell temperature | 183 ± 2 K |
Ambient diffraction temperature | 183 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0238 |
Residual factor for significantly intense reflections | 0.0226 |
Weighted residual factors for significantly intense reflections | 0.0572 |
Weighted residual factors for all reflections included in the refinement | 0.0584 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/4084781.html
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Users of the data should acknowledge the original authors of the
structural data.