Information card for entry 2009013

Structure parameters

• Chemical name: N-cinnamoyl-3,3-bis(dimethylamino)-2-nitrothioacrylamide
• Formula: C16 H20 N4 O3 S
• Calculated formula: C16 H20 N4 O3 S
• SMILES: S=C(NC(=O)/C=C/c1ccccc1)C(N(=O)=O)=C(N(C)C)N(C)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: 11.9391 ± 0.0008 Å
• b: 14.4523 ± 0.0013 Å
• c: 10.7398 ± 0.0009 Å
• α: 90°
• β: 108.93 ± 0.005°
• γ: 90°
• Cell volume: 1752.9 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• 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: 0.12
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes