Information card for entry 4030647

Structure parameters

• Formula: C36 H30 O4 S2
• Calculated formula: C36 H30 O4 S2
• SMILES: C(=C1SC2=CC(=C(c3ccc(cc3)OC)c3ccc(OC)cc3)SC2=C1)(c1ccc(cc1)OC)c1ccc(OC)cc1
• Title of publication: Preparation, Structure, and Redox Behavior of Bis(diarylmethylene)dihydrothiophene and Its π-Extended Analogues.
• Authors of publication: Takeda, Takashi; Akutagawa, Tomoyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2455 - 2461
• a: 15.5917 ± 0.0002 Å
• b: 6.83809 ± 0.0001 Å
• c: 14.0291 ± 0.0002 Å
• α: 90°
• β: 97.0284°
• γ: 90°
• Cell volume: 1484.51 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No