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Information card for entry 4029555
Preview
| Coordinates | 4029555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H13 F30 N O2 |
|---|---|
| Calculated formula | C26 H13 F30 N O2 |
| SMILES | FC(F)(F)c1c(O)c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.FC(F)(F)c1c([O-])c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.[N+](C)(C)(C)C |
| Title of publication | Pentakis(trifluoromethyl)phenyl, a sterically crowded and electron-withdrawing group: synthesis and acidity of pentakis(trifluoromethyl)benzene, -toluene, -phenol, and -aniline. |
| Authors of publication | Kütt, Agnes; Movchun, Valeria; Rodima, Toomas; Dansauer, Timo; Rusanov, Eduard B.; Leito, Ivo; Kaljurand, Ivari; Koppel, Juta; Pihl, Viljar; Koppel, Ivar; Ovsjannikov, Gea; Toom, Lauri; Mishima, Masaaki; Medebielle, Maurice; Lork, Enno; Röschenthaler, Gerd-Volker; Koppel, Ilmar A.; Kolomeitsev, Alexander A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 2607 - 2620 |
| a | 9.604 ± 0.001 Å |
| b | 10.156 ± 0.002 Å |
| c | 18.032 ± 0.002 Å |
| α | 77.3 ± 0.01° |
| β | 76.21 ± 0.01° |
| γ | 77.48 ± 0.01° |
| Cell volume | 1641.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029555.cif |
| 178474 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029555.cif |
| 132084 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting of three or more '?' with a single '?'. |
4029555.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 {}' |
4029555.cif |
| 115473 | 2014-06-03 | cif/ Adding structures of 4029555 via cif-deposit CGI script. |
4029555.cif |
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Users of the data should acknowledge the original authors of the
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