Information card for entry 7060731

Structure parameters

• Formula: C12 H11 N O2 S4
• Calculated formula: C12 H11 N O2 S4
• SMILES: S1C(SC(=C1SC)SC)=Cc1ccc(N(=O)=O)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: 7.3968 ± 0.0003 Å
• b: 8.334 ± 0.0002 Å
• c: 11.6041 ± 0.0003 Å
• α: 82.169 ± 0.002°
• β: 89.492 ± 0.002°
• γ: 73.337 ± 0.002°
• Cell volume: 678.56 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0334
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No