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CIF Information Card
Information card for 7205696
7205695 << 7205696 >> 7205697Preview
|
Coordinates |
7205696.cif |
Structure parameters
| Formula | - C9 H13 N5 S2 - |
| Calculated formula | - C9 H13 N5 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 | 5.798 ± 0.002 Å |
| b | 9.447 ± 0.004 Å |
| c | 11.167 ± 0.004 Å |
| α | 87.646 ± 0.007° |
| β | 75.043 ± 0.006° |
| γ | 75.422 ± 0.006° |
| Cell volume | 571.7 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.0592 |
| Residual factor for observed reflections | 0.045 |
| Weighted residual factors for the observed reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for observed reflections | 1.07 |
| 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 |