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Information card for entry 4338813
Preview
| Coordinates | 4338813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H27 F10 Ir N6 O0 P2 |
|---|---|
| Calculated formula | C35 H27 F10 Ir N6 P2 |
| SMILES | [Ir]123([P](CN4C=1N(C)C=C4)(c1ccccc1)c1ccccc1)([n]1n(ccc1)c1c2cc(F)cc1F)[n]1n(ccc1)c1c3cc(F)cc1F.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis, Characterization, and Photophysical and Electroluminescent Properties of Blue-Emitting Cationic Iridium(III) Complexes Bearing Nonconjugated Ligands. |
| Authors of publication | Zhang, Fuli; Ma, Dongxin; Duan, Lian; Qiao, Juan; Dong, Guifang; Wang, Liduo; Qiu, Yong |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 13 |
| Pages of publication | 6596 - 6606 |
| a | 9.7489 ± 0.0019 Å |
| b | 10.39 ± 0.002 Å |
| c | 17.755 ± 0.004 Å |
| α | 90.68 ± 0.03° |
| β | 90.59 ± 0.03° |
| γ | 105.31 ± 0.03° |
| Cell volume | 1734.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0717 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179491 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/88. |
4338813.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4338813.cif |
| 121164 | 2014-08-05 | cif/ Updating files of 4338811, 4338812, 4338813, 4338814 Original log message: Adding full bibliography for 4338811--4338814.cif. |
4338813.cif |
| 116382 | 2014-06-11 | cif/ Adding structures of 4338811, 4338812, 4338813, 4338814 via cif-deposit CGI script. |
4338813.cif |
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