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Information card for entry 2221366
Preview
Coordinates | 2221366.cif |
---|---|
Structure factors | 2221366.hkl |
Original IUCr paper | HTML |
Chemical name | <i>cis</i>-Bis[2-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)ethenyl](pentane- 2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III) |
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Formula | C35 H25 F2 Ir N2 O2 S2 |
Calculated formula | C35 H25 F2 Ir N2 O2 S2 |
SMILES | [Ir]123(OC(=CC(=[O]1)C)C)([n]1c4c(sc1C=C2c1ccc(F)cc1)cccc4)[n]1c2c(sc1C=C3c1ccc(F)cc1)cccc2 |
Title of publication | <i>cis</i>-Bis[2-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)ethenyl](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III) |
Authors of publication | Xiao, Guo-Yong; Lei, Peng; Chi, Hai-Jun; Hu, Zhi-Zhi; Li, Xiao |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 4 |
Pages of publication | m440 |
a | 9.1632 ± 0.0018 Å |
b | 17.736 ± 0.004 Å |
c | 18.823 ± 0.004 Å |
α | 90° |
β | 93.06 ± 0.03° |
γ | 90° |
Cell volume | 3054.7 ± 1.1 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 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 | 0.0324 |
Residual factor for significantly intense reflections | 0.029 |
Weighted residual factors for significantly intense reflections | 0.067 |
Weighted residual factors for all reflections included in the refinement | 0.0686 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221366.html
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Users of the data should acknowledge the original authors of the
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