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Information card for entry 7216605
Preview
| Coordinates | 7216605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-cyanoguanidine 2-(N-cyano)imino-4,6-dimethylpyrimidine adduct (1:1) |
|---|---|
| Formula | C9 H12 N8 |
| Calculated formula | C9 H12 N8 |
| SMILES | [nH]1c(=NC#N)nc(C)cc1C.N#CN=C(N)N |
| Title of publication | Hydrogen-bonded two-dimensional sheet construction in the 1?1 adduct between 2-cyanoguanidine and 2-(N-cyano)imino-4,6-dimethylpyrimidine |
| Authors of publication | Quinlan, Daniel J.; Blake, Alexander J.; Hubberstey, Peter |
| Journal of publication | CrystEngComm |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 94 |
| Pages of publication | 568 |
| a | 7.118 ± 0.003 Å |
| b | 7.303 ± 0.003 Å |
| c | 12.172 ± 0.004 Å |
| α | 84.61 ± 0.03° |
| β | 79.88 ± 0.03° |
| γ | 64.5 ± 0.03° |
| Cell volume | 562.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216605.cif |
| 180497 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66. |
7216605.cif |
| 116869 | 2014-06-14 | cif/ Adding structures of 7216605 via cif-deposit CGI script. |
7216605.cif |
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Users of the data should acknowledge the original authors of the
structural data.