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Information card for entry 4120520
Preview
| Coordinates | 4120520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H18 F12 N6 |
|---|---|
| Calculated formula | C29 H18 F12 N6 |
| SMILES | FC(F)(F)c1cc(Nc2c(c3ncnc4n(cnc34)CC)c(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)ccc2)cc(c1)C(F)(F)F |
| Title of publication | Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group. |
| Authors of publication | Kim, Hyun Jin; Ajitha, Manjaly J.; Lee, Yongjae; Ryu, Jaeyune; Kim, Jin; Lee, Yunho; Jung, Yousung; Chang, Sukbok |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 3 |
| Pages of publication | 1132 - 1140 |
| a | 11.3172 ± 0.0004 Å |
| b | 11.5725 ± 0.0004 Å |
| c | 13.2555 ± 0.0005 Å |
| α | 93.226 ± 0.002° |
| β | 106.108 ± 0.002° |
| γ | 118.872 ± 0.002° |
| Cell volume | 1422.74 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1333 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178982 (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 4/12/05. |
4120520.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 {}' |
4120520.cif |
| 106546 | 2014-03-15 | cif/ Adding structures of 4120520 via cif-deposit CGI script. |
4120520.cif |
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Users of the data should acknowledge the original authors of the
structural data.