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Information card for entry 2009012
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| Coordinates | 2009012.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | N-benzoyl-3,3-bis(methylamino)-2-nitrothioacrylamide |
|---|---|
| Formula | C12 H14 N4 O3 S |
| Calculated formula | C12 H14 N4 O3 S |
| SMILES | S=C(NC(=O)c1ccccc1)C(N(=O)=O)=C(NC)NC |
| Title of publication | `Push‒pull' effects in nitroethenamines |
| Authors of publication | Linden, Anthony; Moya Argilagos, Dally; Heimgartner, Heinz; García Trimiño, María I.; Macías Cabrera, Arturo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 10 |
| Pages of publication | 1692 - 1698 |
| a | 11.7761 ± 0.0016 Å |
| b | 17.172 ± 0.002 Å |
| c | 6.825 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1380.1 ± 0.8 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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