Information card for entry 7060729

Structure parameters

• Formula: C24 H20 N2 O4 S8
• Calculated formula: C24 H20 N2 O4 S8
• SMILES: S1C(SC(=C1SC)SC)=C(c1ccc(N(=O)=O)cc1)C(c1ccc(N(=O)=O)cc1)=C1SC(=C(S1)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: 10.0328 ± 0.0004 Å
• b: 11.4799 ± 0.0006 Å
• c: 12.7909 ± 0.0004 Å
• α: 81.281 ± 0.003°
• β: 88.789 ± 0.003°
• γ: 72.88 ± 0.004°
• Cell volume: 1391.22 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No