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Information card for entry 1544546
Preview
| Coordinates | 1544546.cif |
|---|---|
| Structure factors | 1544546.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Chloro-2-nitrophenyl)-5-[4-(propyloxy)phenyl]-1,3,4-oxadiazole |
|---|---|
| Formula | C17 H14 Cl N3 O4 |
| Calculated formula | C17 H14 Cl N3 O4 |
| SMILES | Clc1ccc(c(c1)N(=O)=O)c1oc(nn1)c1ccc(cc1)OCCC |
| Title of publication | 2-(4-Chloro-2-nitrophenyl)-5-[4-(propyloxy)phenyl]-1,3,4-oxadiazole |
| Authors of publication | Limbach, Daniel; Detert, Heiner; Schollmeyer, Dieter |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161782 |
| a | 7.5691 ± 0.0005 Å |
| b | 7.7907 ± 0.0005 Å |
| c | 14.904 ± 0.001 Å |
| α | 101.911 ± 0.005° |
| β | 91.311 ± 0.005° |
| γ | 107.224 ± 0.005° |
| Cell volume | 818.06 ± 0.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188388 (current) | 2016-11-11 | cif/ hkl/ Adding structures of 1544546 via cif-deposit CGI script. |
1544546.cif 1544546.hkl |
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Users of the data should acknowledge the original authors of the
structural data.