Information card for entry 2312790

Structure parameters

• Chemical name: 3-[Bis(4-methoxyphenyl)methylidene]-5-phenyl-3H-1,2-dithiole
• Formula: C24 H20 O2 S2
• Calculated formula: C24 H20 O2 S2
• SMILES: S1SC(=CC1=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccccc1
• Title of publication: Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.
• Authors of publication: Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 238 - 245
• a: 15.2746 ± 0.0002 Å
• b: 6.6094 ± 0.0001 Å
• c: 19.8754 ± 0.0003 Å
• α: 90°
• β: 93.5489 ± 0.0009°
• γ: 90°
• Cell volume: 2002.69 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes