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Information card for entry 4102362
Preview
Coordinates | 4102362.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H34 F6 Ir N6 P |
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Calculated formula | C38 H34 F6 Ir N6 P |
SMILES | [Ir]123([n]4n(c5c2cccc5)c(C)cc4C)([n]2n(c4c3cccc4)c(C)cc2C)[n]2ccccc2c2[n]1c(ccc2)c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Intramolecular π-Stacking in a Phenylpyrazole-Based Iridium Complex and Its Use in Light-Emitting Electrochemical Cells |
Authors of publication | Rubén D. Costa; Enrique Ortí; Henk J. Bolink; Stefan Graber; Catherine E. Housecroft; Edwin C. Constable |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 5978 - 5980 |
a | 12.5994 ± 0.0006 Å |
b | 21.9541 ± 0.001 Å |
c | 12.828 ± 0.0006 Å |
α | 90° |
β | 95.825 ± 0.002° |
γ | 90° |
Cell volume | 3530 ± 0.3 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 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 | 0.0628 |
Residual factor for significantly intense reflections | 0.0222 |
Weighted residual factors for all reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.0201 |
Weighted residual factors for all reflections included in the refinement | 0.0201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0936 |
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/4102362.html
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Users of the data should acknowledge the original authors of the
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