Information card for entry 7246672

Structure parameters

• Formula: C30 H12 F4 I2 N6 S14
• Calculated formula: C30 H12 F4 I2 N6 S14
• 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: 7.2339 ± 0.001 Å
• b: 10.7451 ± 0.0015 Å
• c: 13.7344 ± 0.0019 Å
• α: 77.886 ± 0.005°
• β: 87.003 ± 0.005°
• γ: 72.421 ± 0.005°
• Cell volume: 995 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No