Information card for entry 7246669

Structure parameters

• Formula: C21 H7 F4 N5 S7
• Calculated formula: C21 H7 F4 N5 S7
• 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: 7.1063 ± 0.0015 Å
• b: 12.405 ± 0.003 Å
• c: 13.462 ± 0.004 Å
• α: 100.797 ± 0.012°
• β: 91.933 ± 0.013°
• γ: 92.39 ± 0.009°
• Cell volume: 1163.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No