Information card for entry 7060727

Structure parameters

• Formula: C13 H14 O S4
• Calculated formula: C13 H14 O S4
• SMILES: S1C(=C(SC1=Cc1ccc(OC)cc1)SC)SC
• 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: 20.4907 ± 0.0002 Å
• b: 5.32821 ± 0.00005 Å
• c: 13.26611 ± 0.00011 Å
• α: 90°
• β: 100.586 ± 0.0009°
• γ: 90°
• Cell volume: 1423.73 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No