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Information card for entry 4131148
Preview
Coordinates | 4131148.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H29 B9 Cl2 F4 Ir N3 |
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Calculated formula | C30 H29 B9 Cl2 F4 Ir N3 |
SMILES | [Ir]1234([n]5c(c6c1cc(F)cc6F)cccc5)([n]1c(c5c2cc(F)cc5F)cccc1)[n]1c([C]256[CH]78[BH]9%10%11[BH]%12%13([BH]%1432([BH]23%13[BH]%13%11%12[BH]%117%10[BH]768[BH]5%142[BH]3%13%117)[H]4)[H]9)cccc1.ClCCl |
Title of publication | Blue Phosphorescent Zwitterionic Iridium(III) Complexes Featuring Weakly Coordinating nido-Carborane-Based Ligands. |
Authors of publication | Axtell, Jonathan C.; Kirlikovali, Kent O.; Djurovich, Peter I.; Jung, Dahee; Nguyen, Vinh T.; Munekiyo, Brian; Royappa, A. Timothy; Rheingold, Arnold L.; Spokoyny, Alexander M. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2016 |
Journal volume | 138 |
Journal issue | 48 |
Pages of publication | 15758 - 15765 |
a | 16.2061 ± 0.0013 Å |
b | 12.6835 ± 0.0009 Å |
c | 16.3956 ± 0.001 Å |
α | 90° |
β | 92.385 ± 0.005° |
γ | 90° |
Cell volume | 3367.2 ± 0.4 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0689 |
Residual factor for significantly intense reflections | 0.0497 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1195 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0784 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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