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CIF Information Card
Information card for 7205695
7205694 << 7205695 >> 7205696Preview
|
Coordinates |
7205695.cif |
Structure parameters
| Formula | - C14 H22 N4 S2 - |
| Calculated formula | - C14 H22 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 | 9.4599 ± 0.0006 Å |
| b | 9.5946 ± 0.0006 Å |
| c | 11.0971 ± 0.0007 Å |
| α | 78.984 ± 0.001° |
| β | 66.485 ± 0.001° |
| γ | 65.045 ± 0.001° |
| Cell volume | 837.03 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.0531 |
| Residual factor for observed reflections | 0.0392 |
| Weighted residual factors for the observed reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for observed reflections | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |