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Information card for entry 4122269
Preview
| Coordinates | 4122269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H21 Cl Ir N O |
|---|---|
| Calculated formula | C19 H21 Cl Ir N O |
| SMILES | [Ir]12345(c6cccc7c6n(=[O]1)ccc7)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | Regioselective introduction of heteroatoms at the C-8 position of quinoline N-oxides: remote C-h activation using N-oxide as a stepping stone. |
| Authors of publication | Hwang, Heejun; Kim, Jinwoo; Jeong, Jisu; Chang, Sukbok |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 30 |
| Pages of publication | 10770 - 10776 |
| a | 8.2672 ± 0.0012 Å |
| b | 14.5253 ± 0.0019 Å |
| c | 14.507 ± 0.002 Å |
| α | 90° |
| β | 92.942 ± 0.005° |
| γ | 90° |
| Cell volume | 1739.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0962 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179024 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/22. |
4122269.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 {}' |
4122269.cif |
| 121256 | 2014-08-05 | cif/ Updating files of 4122266, 4122267, 4122268, 4122269 Original log message: Adding full bibliography for 4122266--4122269.cif. |
4122269.cif |
| 120501 | 2014-07-17 | cif/ Adding structures of 4122269 via cif-deposit CGI script. |
4122269.cif |
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Users of the data should acknowledge the original authors of the
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