Information card for entry 7063840

Structure parameters

• Common name: (MeSe)2(MeS)2TTF
• Chemical name: 4,5-bis(methylseleno)-4',5'-bis(methylthio)-tetrathiafulvalene
• Formula: C5 H6 S3 Se
• Calculated formula: C5 H6 S3 Se
• 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: 5.2291 ± 0.0006 Å
• b: 20.848 ± 0.003 Å
• c: 7.6487 ± 0.001 Å
• α: 90°
• β: 90.668 ± 0.004°
• γ: 90°
• Cell volume: 833.78 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0974
• 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