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Information card for entry 1514599
Preview
| Coordinates | 1514599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H22 Cl2 F4 Ir N2 O |
|---|---|
| Calculated formula | C31 H22 Cl2 F4 Ir N2 O |
| SMILES | Cc1ccc2c(c1)[Ir]13([OH]C2)(c2cc(cc(c2c2[n]3cccc2)F)F)c2c(c3[n]1cccc3)c(cc(c2)F)F.ClCCl |
| Title of publication | Room-temperature synthesis of cyclometalated iridium(iii) complexes: kinetic isomers and reactive functionalities |
| Authors of publication | Maity, Ayan; Anderson, Bryce Lane; Deligonul, Nihal; Gray, Thomas G. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 1175 |
| a | 10.3467 ± 0.0012 Å |
| b | 11.3394 ± 0.0013 Å |
| c | 23.95 ± 0.003 Å |
| α | 90° |
| β | 92.079 ± 0.001° |
| γ | 90° |
| Cell volume | 2808.1 ± 0.6 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 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 | 0.0199 |
| Residual factor for significantly intense reflections | 0.0183 |
| Weighted residual factors for significantly intense reflections | 0.0414 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514599.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 {}' |
1514599.cif |
| 110194 | 2014-04-18 | cif/ Adding structures of 1514599, 1514600 via cif-deposit CGI script. |
1514599.cif |
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Users of the data should acknowledge the original authors of the
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