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Information card for entry 1544059
Preview
| Coordinates | 1544059.cif |
|---|---|
| Structure factors | 1544059.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-(2,4-Difluorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(<i>3H</i>)-one |
|---|---|
| Formula | C20 H11 F2 N5 O |
| Calculated formula | C20 H11 F2 N5 O |
| SMILES | n12c(nn(c(=O)c1nc1ccccc21)c1ccc(cc1F)F)c1ccncc1 |
| Title of publication | 3-(2,4-Difluorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(<i>3H</i>)-one |
| Authors of publication | Abu Thaher, Bassam; Schollmeyer, Dieter; Qeshta, Basem; Deigner, Hans-Peter |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161380 |
| a | 27.1174 ± 0.0013 Å |
| b | 10.1914 ± 0.0003 Å |
| c | 11.9292 ± 0.0006 Å |
| α | 90° |
| β | 94.075 ± 0.004° |
| γ | 90° |
| Cell volume | 3288.5 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186496 (current) | 2016-09-10 | cif/ hkl/ Adding structures of 1544059 via cif-deposit CGI script. |
1544059.cif 1544059.hkl |
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Users of the data should acknowledge the original authors of the
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