Information card for entry 7213504

Structure parameters

• Chemical name: 2-Cyano-5-dimethylamino-3-(2-isopropylphenyl)-5-methylthiopenta-2,4-dienenitrile
• Formula: C18 H21 N3 S
• Calculated formula: C18 H21 N3 S
• SMILES: S(C(/N(C)C)=C\C(=C(C#N)C#N)c1c(cccc1)C(C)C)C
• Title of publication: NMR studies on the axial chirality of ortho-substituted push‒pull phenyl butadienesSpectroscopic investigations on butadiene derivatives, Part 10. For Part 9, see ref. 1.
• Authors of publication: Manfred Michalik; Thomas Freier; Helmut Reinkeb; Klaus Peseke
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 114 - 119
• a: 8.842 ± 0.001 Å
• b: 11.368 ± 0.001 Å
• c: 17.832 ± 0.003 Å
• α: 90°
• β: 96.24 ± 0.01°
• γ: 90°
• Cell volume: 1781.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No