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Information card for entry 1543530
Preview
| Coordinates | 1543530.cif |
|---|---|
| Structure factors | 1543530.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3-Bis(1-methyl-5-thioxo-1,2,4-triazolin-4-yl)urea |
|---|---|
| Formula | C7 H10 N8 O S2 |
| Calculated formula | C7 H10 N8 O S2 |
| Title of publication | 1,3-Bis(1-methyl-5-thioxo-1,2,4-triazolin-4-yl)urea |
| Authors of publication | Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160992 |
| a | 16.51 ± 0.0008 Å |
| b | 4.459 ± 0.0002 Å |
| c | 17.5229 ± 0.0008 Å |
| α | 90° |
| β | 98.108 ± 0.005° |
| γ | 90° |
| Cell volume | 1277.11 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183947 (current) | 2016-06-26 | cif/ hkl/ Adding structures of 1543530 via cif-deposit CGI script. |
1543530.cif 1543530.hkl |
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Users of the data should acknowledge the original authors of the
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