Information card for entry 7134618

Structure parameters

• Common name: 1a
• Chemical name: 5,5'-Bis(4-tert-butylphenyl)-3,3'-bi[thiophen-3(2H)-ylidene]-2,2'-dione
• Formula: C28 H28 O2 S2
• Calculated formula: C28 H28 O2 S2
• Title of publication: Rethinking aromaticity of reduced thienoquinoids: insights from an S-Pechmann dye dianion
• Authors of publication: Shiokawa, Takumi; Fukazawa, Aiko
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 55
• Pages of publication: 10095 - 10098
• a: 7.8306 ± 0.0001 Å
• b: 30.1726 ± 0.0003 Å
• c: 30.2525 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7147.74 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.414 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No