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Information card for entry 7116039
Preview
| Coordinates | 7116039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H19 F3 N2 O3 S |
|---|---|
| Calculated formula | C27 H19 F3 N2 O3 S |
| SMILES | c12c(c(c3c(cccc3)[n+]2ccn1C)c1ccccc1)C#Cc1ccccc1.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Exploring a unique reactivity of N-heterocyclic carbenes (NHC) in rhodium(III)-catalyzed intermolecular C-H activation/annulation |
| Authors of publication | Debasish Ghorai; Joyanta Choudhury |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15159 |
| a | 14.0991 ± 0.0012 Å |
| b | 7.9225 ± 0.0007 Å |
| c | 21.8819 ± 0.0017 Å |
| α | 90° |
| β | 100.609 ± 0.002° |
| γ | 90° |
| Cell volume | 2402.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1404 |
| Residual factor for significantly intense reflections | 0.0901 |
| Weighted residual factors for significantly intense reflections | 0.2288 |
| Weighted residual factors for all reflections included in the refinement | 0.2672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116039.cif |
| 180274 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60. |
7116039.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 {}' |
7116039.cif |
| 128811 | 2014-12-17 | cif/ Adding structures of 7116034, 7116035, 7116036, 7116037, 7116038, 7116039 via cif-deposit CGI script. |
7116039.cif |
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Users of the data should acknowledge the original authors of the
structural data.