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Information card for entry 7029415
Preview
Coordinates | 7029415.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H25 Cl2 Ir N2 O2 |
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Calculated formula | C28 H25 Cl2 Ir N2 O2 |
SMILES | [Ir]123(OC(=CC(=[O]1)C)C)([n]1ccccc1c1ccccc21)[n]1c(c2c3cccc2)cccc1.C(Cl)Cl |
Title of publication | Structure-property relationships based on Hammett constants in cyclometalated iridium(iii) complexes: their application to the design of a fluorine-free FIrPic-like emitter. |
Authors of publication | Frey, Julien; Curchod, Basile F. E.; Scopelliti, Rosario; Tavernelli, Ivano; Rothlisberger, Ursula; Nazeeruddin, Mohammad K.; Baranoff, Etienne |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 15 |
Pages of publication | 5667 - 5679 |
a | 9.7074 ± 0.0007 Å |
b | 9.7515 ± 0.0008 Å |
c | 14.0169 ± 0.0011 Å |
α | 77.481 ± 0.007° |
β | 81.22 ± 0.006° |
γ | 80.021 ± 0.007° |
Cell volume | 1266.55 ± 0.18 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 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 | 0.0213 |
Residual factor for significantly intense reflections | 0.0196 |
Weighted residual factors for significantly intense reflections | 0.0492 |
Weighted residual factors for all reflections included in the refinement | 0.0496 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
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/7029415.html
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Users of the data should acknowledge the original authors of the
structural data.