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CIF Information Card
Information card for 7205693
7205692 << 7205693 >> 7205694Preview
|
Coordinates |
7205693.cif |
Structure parameters
| Formula | - C6 H14 N4 S2 - |
| Calculated formula | - C6 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 | 9.5098 ± 0.0005 Å |
| b | 9.5098 ± 0.0005 Å |
| c | 10.8333 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 979.72 ± 0.1 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P 42/n |
| Hall symmetry space group | -P 4bc |
| Residual factor for all reflections | 0.0514 |
| Residual factor for observed reflections | 0.0296 |
| Weighted residual factors for the observed reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for observed reflections | 0.921 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |