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Information card for entry 4502739
Preview
| Coordinates | 4502739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-Methyl-7-(methyloxy)-5-[4-(trifluoromethyl)phenyl] [1,2,4]triazolo[4,3-a]quinolin-4-amine, monohydrate |
|---|---|
| Formula | C19 H17 F3 N4 O2 |
| Calculated formula | C19 H17 F3 N4 O2 |
| SMILES | n1nc(n2c1c(c(c1c2ccc(c1)OC)c1ccc(cc1)C(F)(F)F)N)C.O |
| Title of publication | Effect of Particle Size and Morphology on the Dehydration Mechanism of a Non-Stoichiometric Hydrate |
| Authors of publication | Kang, Feirong; Vogt, Frederick G.; Brum, Jeffrey; Forcino, Rachel; Copley, Royston C. B.; Williams, Glenn; Carlton, Robert |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 60 |
| a | 8.473 ± 0.006 Å |
| b | 12.542 ± 0.007 Å |
| c | 17.476 ± 0.009 Å |
| α | 102.09 ± 0.04° |
| β | 102.7 ± 0.05° |
| γ | 94.86 ± 0.08° |
| Cell volume | 1754.8 ± 1.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1046 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1431 |
| Weighted residual factors for all reflections included in the refinement | 0.1654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502739.cif |
| 179558 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27. |
4502739.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502739.cif |
| 37740 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502739 via cif-deposit CGI script. |
4502739.cif |
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