Information card for entry 2103922

Structure parameters

• Chemical name: (1E)-N'-[2(E)-2-cyano-1-(dimethylamino)- 2-nitrovinyl]-N,N-dimethylethanimidamide
• Formula: C9 H15 N5 O2
• Calculated formula: C9 H15 N5 O2
• SMILES: O=N(=O)C(=C(N=C(N(C)C)C)N(C)C)C#N
• Title of publication: Intermolecular —CH~3~···O~2~N— contacts in two polymorphic modifications of (1<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-cyano-1-(dimethylamino)-2-nitrovinyl]-<i>N</i>,<i>N</i>-dimethylethanimidamide
• Authors of publication: Tafeenko, V. A.; Chernyshev, V. V.; Yatsenko, A. V.; Makarov, V. A.; Sonneveld, E. J.; Peschar, R.; Schenk, H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: 492 - 497
• a: 8.844 ± 0.001 Å
• b: 16.436 ± 0.001 Å
• c: 8.926 ± 0.001 Å
• α: 90°
• β: 114.81 ± 0.02°
• γ: 90°
• Cell volume: 1177.7 ± 0.3 ų
• Cell temperature: 313 ± 2 K
• Ambient diffraction temperature: 313 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes