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Information card for entry 4507470
Preview
| Coordinates | 4507470.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Iridium 4 |
|---|---|
| Chemical name | Iridium (3-fluoromethylphenylbenzothiazole)2 (acac)? |
| Formula | C31 H21 F2 Ir N2 O2 S2 |
| Calculated formula | C31 H21 F2 Ir N2 O2 S2 |
| SMILES | [Ir]123([O]=C(C)C=C(O1)C)([n]1c4ccccc4sc1c1cccc(F)c21)[n]1c2ccccc2sc1c1c3c(F)ccc1 |
| Title of publication | Material Profiling for Photocrystallography: Relating Single-Crystal Photophysical and Structural Properties of Luminescent Bis-Cyclometalated Iridium-Based Complexes |
| Authors of publication | Cole, Jacqueline M.; Bowes, Katharine F.; Clark, Ian P.; Low, Kian Sing; Zeidler, Anita; Parker, Anthony W.; Laskar, Inamur R.; Chen, Teng-Ming |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1826 |
| a | 11.7852 ± 0.0001 Å |
| b | 21.8859 ± 0.0002 Å |
| c | 21.4317 ± 0.0002 Å |
| α | 90° |
| β | 97.2931 ± 0.0005° |
| γ | 90° |
| Cell volume | 5483.15 ± 0.09 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179610 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507470.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4507470.cif |
| 85522 | 2013-05-07 | cif/ Adding structures of 4507467, 4507468, 4507469, 4507470, 4507471, 4507472, 4507473 via cif-deposit CGI script. |
4507470.cif |
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Users of the data should acknowledge the original authors of the
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