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Information card for entry 1549173
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| Coordinates | 1549173.cif |
|---|---|
| Structure factors | 1549173.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Chlorophenyl)-1,2,3-selenadiazole |
|---|---|
| Formula | C8 H5 Cl N2 Se |
| Calculated formula | C8 H5 Cl N2 Se |
| SMILES | c1(c[se]nn1)c1ccc(cc1)Cl |
| Title of publication | 4-(4-Chlorophenyl)-1,2,3-selenadiazole |
| Authors of publication | Ravichandran, K.; Ranjith, S.; Sankari, S.; Beemarao, M.; Ponnuswamy, M. N. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | x180462 |
| a | 10.3353 ± 0.0009 Å |
| b | 14.0058 ± 0.0012 Å |
| c | 5.954 ± 0.0004 Å |
| α | 90° |
| β | 97.32 ± 0.003° |
| γ | 90° |
| Cell volume | 854.84 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207160 (current) | 2018-03-28 | cif/ hkl/ Adding structures of 1549173 via cif-deposit CGI script. |
1549173.cif 1549173.hkl |
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Users of the data should acknowledge the original authors of the
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