Information card for entry 7213503

Structure parameters

• Chemical name: 2-Cyano-3-(2-isopropylphenyl)-5,5-bis(methylthio)penta-2,4-dienenitrile
• Formula: C17 H18 N2 S2
• Calculated formula: C17 H18 N2 S2
• SMILES: S(C(=CC(=C(C#N)C#N)c1c(cccc1)C(C)C)SC)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: 9.466 ± 0.002 Å
• b: 11.727 ± 0.002 Å
• c: 17.473 ± 0.003 Å
• α: 86.51 ± 0.03°
• β: 76.31 ± 0.03°
• γ: 67.13 ± 0.03°
• Cell volume: 1735.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No