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CIF Information Card
Information card for 7205772
7205771 << 7205772 >> 7205773Preview
|
Coordinates |
7205772.cif |
Structure parameters
| Formula | - C2 H7 N3 S - |
| Calculated formula | - C2 H7 N3 S - |
| Title of publication | Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Experimental charge density study of 4-methyl-3-thiosemicarbazide |
| Authors of publication | Francuski, Bojana M.; Novaković, Sladjana B.; Bogdanović, Goran A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 3580 |
| a | 5.9666 ± 0.0002 Å |
| b | 8.7396 ± 0.0002 Å |
| c | 19.1354 ± 0.0006 Å |
| α | 90° |
| β | 92.854 ± 0.002° |
| γ | 90° |
| Cell volume | 996.59 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P 1 21/c 1 |
| Hall symmetry space group | -P 2ybc |
| Residual factor for all reflections | 0.0295 |
| Residual factor for observed reflections | 0.0178 |
| Weighted residual factors for the observed reflections | 0.0385 |
| Weighted residual factors for all reflections included in the refinement | 0.0199 |
| Goodness-of-fit parameter for observed reflections | 0.817 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |