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Information card for entry 1548793
Preview
| Coordinates | 1548793.cif |
|---|---|
| Structure factors | 1548793.hkl |
| Original paper (by DOI) | HTML |
| Common name | 2-{(E)-[(3-chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol |
|---|---|
| Chemical name | 2-{(<i>E</i>)-[(3-Chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol |
| Formula | C15 H11 Cl F3 N O2 |
| Calculated formula | C15 H11 Cl F3 N O2 |
| SMILES | Clc1c(ccc(/N=C/c2c(O)ccc(OC(F)(F)F)c2)c1)C |
| Title of publication | 2-{(<i>E</i>)-[(3-Chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol |
| Authors of publication | Atalay, Şehriman; Gerçeker, Semra; Meral, Seher; Bülbül, Hakan |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171725 |
| a | 4.5971 ± 0.0004 Å |
| b | 6.4372 ± 0.0007 Å |
| c | 25.237 ± 0.002 Å |
| α | 86.984 ± 0.008° |
| β | 86.173 ± 0.007° |
| γ | 78.096 ± 0.008° |
| Cell volume | 728.56 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1316 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205738 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548793 via cif-deposit CGI script. |
1548793.cif 1548793.hkl |
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Users of the data should acknowledge the original authors of the
structural data.