Information card for entry 7060728

Structure parameters

• Formula: C26 H26 O2 S8
• Calculated formula: C26 H26 O2 S8
• SMILES: S1C(SC(=C1SC)SC)=C(c1ccc(OC)cc1)C(=C1SC(=C(S1)SC)SC)c1ccc(OC)cc1
• Title of publication: Donor/acceptor substituted dithiafulvenes and tetrathiafulvalene vinylogues: electronic absorption, crystallographic, and computational analyses
• Authors of publication: Afzali, Azadeh; Abdollahi, Maryam F.; Zhang, Baiyu; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 11918 - 11926
• a: 10.1138 ± 0.0001 Å
• b: 13.0705 ± 0.0002 Å
• c: 21.6545 ± 0.0002 Å
• α: 98.305 ± 0.001°
• β: 93.353 ± 0.001°
• γ: 94.955 ± 0.001°
• Cell volume: 2814.64 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No