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Information card for entry 4087859
Preview
Coordinates | 4087859.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H65 Cl7 F6 Ir N2 O2 P3 |
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Calculated formula | C64 H65 Cl7 F6 Ir N2 O2 P3 |
SMILES | [Ir]12(C=C(c3c2cccc3)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl.ClC(Cl)Cl.O.O |
Title of publication | Sequential Construction Strategy for Rational Design of Luminescent Iridacycles |
Authors of publication | Xu, Hui; Huang, Zi-Ao; Guo, Xugeng; Yang, Yuhui; Hua, Yuhui; Cao, Zexing; Li, Shunhua; Xia, Haiping |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 17 |
Pages of publication | 4229 |
a | 13.7086 ± 0.0004 Å |
b | 14.1299 ± 0.0006 Å |
c | 19.5908 ± 0.0006 Å |
α | 81.13 ± 0.003° |
β | 71.438 ± 0.003° |
γ | 67.277 ± 0.004° |
Cell volume | 3316 ± 0.2 Å3 |
Cell temperature | 172.95 ± 0.1 K |
Ambient diffraction temperature | 172.95 ± 0.1 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0598 |
Residual factor for significantly intense reflections | 0.0545 |
Weighted residual factors for significantly intense reflections | 0.1407 |
Weighted residual factors for all reflections included in the refinement | 0.1443 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
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.
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Users of the data should acknowledge the original authors of the
structural data.