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Information card for entry 7059940
Preview
Coordinates | 7059940.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-(2-hydroxy-5-methylphenyl)carbonyl-5-trifluoromethyl-2H-1,2,3-triazol monohydrate |
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Formula | C11 H10 F3 N3 O3 |
Calculated formula | C11 H10 F3 N3 O3 |
Title of publication | Hydrogen bonding interactions in fluorinated 1,2,3-triazole derivatives |
Authors of publication | Espitia Cogollo, E.; Piro, O. E.; Echeverría, G. A.; Tuttolomondo, M. E.; Pérez, H.; Jios, J. L.; Ulic, S. E. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2020 |
Journal volume | 44 |
Journal issue | 37 |
Pages of publication | 16006 - 16019 |
a | 7.4429 ± 0.0003 Å |
b | 21.4011 ± 0.0009 Å |
c | 15.5986 ± 0.0007 Å |
α | 90° |
β | 97.343 ± 0.004° |
γ | 90° |
Cell volume | 2464.27 ± 0.18 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0698 |
Residual factor for significantly intense reflections | 0.0516 |
Weighted residual factors for significantly intense reflections | 0.1328 |
Weighted residual factors for all reflections included in the refinement | 0.1502 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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