Information card for entry 7063843

Structure parameters

• Common name: [(MeSe)2(MeS)2TTF][ClO4]
• Chemical name: 4,5-bis(methylseleno)-4',5'-bis(methylthio)-tetrathiafulvalenium, perchlorate
• Formula: C10 H12 Cl O4 S6 Se2
• Calculated formula: C10 H12 Cl O4 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: 7.617 ± 0.0008 Å
• b: 10.9542 ± 0.0012 Å
• c: 12.889 ± 0.0014 Å
• α: 110.984 ± 0.003°
• β: 97.116 ± 0.004°
• γ: 101.161 ± 0.003°
• Cell volume: 962.96 ± 0.18 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: 0.0761
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No