Information card for entry 7063844

Structure parameters

• Common name: [(MeSe)2(MeS)2TTF][TCNQF2]
• Formula: C22 H12 F2 N4 S6 Se2
• Calculated formula: C22 H12 F2 N4 S6 Se2
• Title of publication: Activation of chalcogen bonding in tetrathiafulvalene derivatives with Se/S differentiation
• Authors of publication: Beau, Maxime; Jeon, Ie-Rang; Jeannin, Olivier; Guizouarn, Thierry; Fourmigué, Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 26
• Pages of publication: 11501 - 11508
• a: 8.3766 ± 0.0007 Å
• b: 11.2683 ± 0.0009 Å
• c: 14.7324 ± 0.0011 Å
• α: 80.619 ± 0.003°
• β: 84.373 ± 0.003°
• γ: 83.538 ± 0.003°
• Cell volume: 1358.76 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1236
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No