Information card for entry 2009011

Structure parameters

• Chemical name: (E)-N-methyl-1-(methylthio)-2-nitroethenylamine
• Formula: C4 H8 N2 O2 S
• Calculated formula: C4 H8 N2 O2 S
• SMILES: S(/C(=C/N(=O)=O)NC)C
• 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: 7.105 ± 0.003 Å
• b: 8.69 ± 0.003 Å
• c: 5.777 ± 0.002 Å
• α: 90.65 ± 0.03°
• β: 106.53 ± 0.03°
• γ: 105.69 ± 0.03°
• Cell volume: 327.7 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.043
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes