Information card for entry 7246665

Structure parameters

• Formula: C12 H10 N2 S8
• Calculated formula: C12 H10 N2 S8
• 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: 14.498 ± 0.0013 Å
• b: 7.5276 ± 0.0009 Å
• c: 16.6742 ± 0.0017 Å
• α: 90°
• β: 111.731 ± 0.005°
• γ: 90°
• Cell volume: 1690.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No