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Information card for entry 4086675
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4086675.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H29 Ir O3 S |
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Calculated formula | C20 H29 Ir O3 S |
SMILES | [Ir]1234([S](=O)(C)C)(OC(=O)C)(c5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C |
Title of publication | Nondirected C‒H Activation of Arenes with Cp*Ir(III) Acetate Complexes: An Experimental and Computational Study |
Authors of publication | Frasco, Daniel A.; Mukherjee, Sriparna; Sommer, Roger D.; Perry, Cody M.; Lambic, Nikola S.; Abboud, Khalil A.; Jakubikova, Elena; Ison, Elon A. |
Journal of publication | Organometallics |
Year of publication | 2016 |
Journal volume | 35 |
Journal issue | 15 |
Pages of publication | 2435 |
a | 10.5978 ± 0.0008 Å |
b | 12.2299 ± 0.0009 Å |
c | 16.5354 ± 0.0012 Å |
α | 101.018 ± 0.001° |
β | 106.52 ± 0.001° |
γ | 91.534 ± 0.001° |
Cell volume | 2009.3 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0252 |
Residual factor for significantly intense reflections | 0.022 |
Weighted residual factors for significantly intense reflections | 0.0612 |
Weighted residual factors for all reflections included in the refinement | 0.0624 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4086675.html
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Users of the data should acknowledge the original authors of the
structural data.