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CIF Information Card
Information card for 7205694
7205693 << 7205694 >> 7205695Preview
|
Coordinates |
7205694.cif |
Structure parameters
| Formula | - C10 H14 N4 S2 - |
| Calculated formula | - C10 H14 N4 S2 - |
| Title of publication | Hydrogen bonding interactions with the thiocarbonyl π-system |
| Authors of publication | Lenthall, Joseph T.; Foster, Jonathan A.; Anderson, Kirsty M.; Probert, Michael R.; Howard, Judith A. K.; Steed, Jonathan W. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3202 |
| a | 18.0632 ± 0.0008 Å |
| b | 7.5649 ± 0.0003 Å |
| c | 19.4089 ± 0.0008 Å |
| α | 90° |
| β | 116.084 ± 0.001° |
| γ | 90° |
| Cell volume | 2382.03 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | C 1 2/c 1 |
| Hall symmetry space group | -C 2yc |
| Residual factor for all reflections | 0.0366 |
| Residual factor for observed reflections | 0.0296 |
| Weighted residual factors for the observed reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for observed reflections | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |