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Information card for entry 7152085
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| Coordinates | 7152085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-{4-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl} -3-[4-(trifluoromethyl)phenyl]urea |
|---|---|
| Formula | C22 H17 F3 N6 O |
| Calculated formula | C22 H17 F3 N6 O |
| SMILES | C(=O)(Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)c1cn(Cc2ccccn2)nn1 |
| Title of publication | Pyridinium/urea-based anion receptor: methine formation in the presence of basic anions. |
| Authors of publication | Bergamaschi, Greta; Boiocchi, Massimo; Monzani, Enrico; Amendola, Valeria |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 24 |
| Pages of publication | 8276 - 8283 |
| a | 8.751 ± 0.003 Å |
| b | 10.6327 ± 0.0017 Å |
| c | 21.676 ± 0.006 Å |
| α | 90° |
| β | 100.49 ± 0.03° |
| γ | 90° |
| Cell volume | 1983.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.1688 |
| Weighted residual factors for all reflections included in the refinement | 0.1916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180306 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20. |
7152085.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152085.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152085.cif |
| 31375 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7152085 via cif-deposit CGI script. |
7152085.cif |
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