Information card for entry 7246666

Structure parameters

• Formula: C5 H3 N O S4
• Calculated formula: C5 H3 N O S4
• SMILES: S1C(=O)Sc2sc(SC)nc12
• 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: 9.19 ± 0.0018 Å
• b: 10.0186 ± 0.0017 Å
• c: 8.6765 ± 0.0017 Å
• α: 90°
• β: 98.049 ± 0.007°
• γ: 90°
• Cell volume: 791 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No