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Information card for entry 7029420
Preview
Coordinates | 7029420.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H29 Ir N4 O4 |
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Calculated formula | C29 H29 Ir N4 O4 |
SMILES | c1ccc2c3c(nc(cc3[Ir]34([n]2c1)([O]=C(C=C(O3)C)C)[n]1ccccc1c1c(nc(cc41)OC)C)OC)C |
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 | 11.118 ± 0.0013 Å |
b | 22.472 ± 0.003 Å |
c | 12.1117 ± 0.0014 Å |
α | 90° |
β | 90.716 ± 0.011° |
γ | 90° |
Cell volume | 3025.8 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0301 |
Residual factor for significantly intense reflections | 0.0254 |
Weighted residual factors for significantly intense reflections | 0.0537 |
Weighted residual factors for all reflections included in the refinement | 0.056 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
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/7029420.html
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