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Information card for entry 4028503
Preview
Coordinates | 4028503.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H22 Cl2 F13 Ir N6 |
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Calculated formula | C36 H22 Cl2 F13 Ir N6 |
SMILES | C(c1nn2c(c3cc(cc[n]3[Ir]342(c2c(c5cc(cc[n]35)C)c(c(c(c2)F)C(F)(F)F)F)c2c(c3cc(cc[n]43)C)c(c(c(c2)F)C(F)(F)F)F)C)n1)(F)(F)F.C(Cl)Cl |
Title of publication | Rational Design, Synthesis, and Characterization of Deep Blue Phosphorescent Ir(III) Complexes Containing (4'-Substituted-2'-pyridyl)-1,2,4-triazole Ancillary Ligands |
Authors of publication | Hea Jung Park; Ji Na Kim; Hyun-Ji Yoo; Kyung-Ryang Wee; Sang Ook Kang; Dae Won Cho; Ung Chan Yoon |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 8054 - 8064 |
a | 10.349 ± 0.0002 Å |
b | 11.8478 ± 0.0002 Å |
c | 15.8534 ± 0.0002 Å |
α | 109.257 ± 0.001° |
β | 91.904 ± 0.001° |
γ | 97.133 ± 0.001° |
Cell volume | 1815.15 ± 0.05 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0501 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.1246 |
Weighted residual factors for all reflections included in the refinement | 0.1289 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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