Information card for entry 7246667

Structure parameters

• Formula: C5 N2 O S4
• Calculated formula: C5 N2 O S4
• SMILES: s1c2SC(=O)Sc2nc1SC#N
• Title of publication: Non-covalent interactions in neutral and oxidized tetrathiafulvalenes
• Authors of publication: Kharraz, Haia; Hachem, Hadi; Le Gal, Yann; Roisnel, Thierry; Jeannin, Olivier; Barrière, Frédéric; Guizouarn, Thierry; Lorcy, Dominique
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 2946 - 2958
• a: 19.606 ± 0.004 Å
• b: 3.8452 ± 0.0007 Å
• c: 20.687 ± 0.004 Å
• α: 90°
• β: 91.669 ± 0.009°
• γ: 90°
• Cell volume: 1558.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No