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Information card for entry 4507467
Preview
| Coordinates | 4507467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Iridium 1 |
|---|---|
| Chemical name | Iridium (4-trifluoromethylphenylbenzothiazole)2 (acac) |
| Formula | C33 H21 F6 Ir N2 O2 S2 |
| Calculated formula | C33 H21 F6 Ir N2 O2 S2 |
| SMILES | [Ir]123([O]=C(C=C(O1)C)C)([n]1c(sc4ccccc14)c1c2cc(cc1)C(F)(F)F)[n]1c(sc2ccccc12)c1c3cc(cc1)C(F)(F)F |
| 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 | 12.449 ± 0.003 Å |
| b | 17.904 ± 0.004 Å |
| c | 27.691 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6172 ± 2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| 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. |
4507467.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 {}' |
4507467.cif |
| 85522 | 2013-05-07 | cif/ Adding structures of 4507467, 4507468, 4507469, 4507470, 4507471, 4507472, 4507473 via cif-deposit CGI script. |
4507467.cif |
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Users of the data should acknowledge the original authors of the
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