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Information card for entry 7205696
Preview
| Coordinates | 7205696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H13 N5 S2 |
|---|---|
| Calculated formula | C9 H13 N5 S2 |
| SMILES | S=C(NC)Nc1nc(NC(=S)NC)ccc1 |
| 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 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180387 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56. |
7205696.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205696.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205696.cif |
| 20991 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205691, 7205692, 7205693, 7205694, 7205695, 7205696 via cif-deposit CGI script. |
7205696.cif |
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Users of the data should acknowledge the original authors of the
structural data.