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Information card for entry 2242920
Preview
| Coordinates | 2242920.cif |
|---|---|
| Structure factors | 2242920.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-[(Imino-λ^5^-azanylidene)amino]-4-{(<i>E</i>)-3-[(imino-λ^5^-azanylidene)amino]prop-1-enyl}-<i>N</i>,<i>N</i>-dimethylimidazole-1-sulfonamide |
|---|---|
| Formula | C8 H11 N9 O2 S |
| Calculated formula | C8 H11 N9 O2 S |
| SMILES | S(=O)(=O)(n1cc(nc1N=N#N)/C=C/CN=N#N)N(C)C |
| Title of publication | Crystal structures of 4-{(<i>E</i>)-3-[(imino-λ^5^-azanylidene)amino]prop-1-enyl}-<i>N</i>,<i>N</i>-dimethylimidazole-1-sulfonamide and 2-[(imino-λ^5^-azanylidene)amino]-4-{(<i>E</i>)-3-[(imino-λ^5^-azanylidene)amino]prop-1-enyl}-<i>N</i>,<i>N</i>-dimethylimidazole-1-sulfonamide |
| Authors of publication | Cruz, Lorenzo M.; Moore, Raakiyah Y.; Gutierrez, Marcela Torres; Herath, Apsara K.; Lovely, Carl J.; Yousufuddin, Muhammed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 695 - 699 |
| a | 6.6151 ± 0.0018 Å |
| b | 9.563 ± 0.003 Å |
| c | 11.634 ± 0.003 Å |
| α | 108.645 ± 0.004° |
| β | 105.994 ± 0.004° |
| γ | 93.828 ± 0.004° |
| Cell volume | 660.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242920.cif 2242920.hkl |
| 214794 | 2019-04-26 | cif/ hkl/ Adding structures of 2242919, 2242920 via cif-deposit CGI script. |
2242920.cif 2242920.hkl |
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