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Information card for entry 1547209
Preview
| Coordinates | 1547209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 N3 O S |
|---|---|
| Calculated formula | C16 H15 N3 O S |
| SMILES | C1(=S)NC(c2ccccc2)(C(=NN1)c1ccccc1)OC |
| Title of publication | Synthesis, solvatochromism and crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H -1,2,4-triazine-3-thione |
| Authors of publication | Behrooz Rezaei; Mehrnoosh Fazlollahi |
| Journal of publication | Chemistry Central Journal |
| Year of publication | 2013 |
| Journal volume | 7 |
| Pages of publication | 130 |
| a | 9.699 ± 0.001 Å |
| b | 8.5 ± 0.001 Å |
| c | 18.044 ± 0.002 Å |
| α | 90° |
| β | 101.29 ± 0.007° |
| γ | 90° |
| Cell volume | 1458.8 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200974 (current) | 2017-09-18 | cif/ Adding structures of 1547209 via cif-deposit CGI script. |
1547209.cif |
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Users of the data should acknowledge the original authors of the
structural data.