Information card for entry 7246631

Structure parameters

• Formula: C22 H12 F2 N4 S6 Se2
• Calculated formula: C22 H12 F2 N4 S6 Se2
• Title of publication: Chalcogen bonding and variable charge transfer degree in two polymorphs of 1 : 1 conducting salts with segregated stacks
• Authors of publication: Beau, Maxime; Jeannin, Olivier; Fourmigué, Marc; Auban-Senzier, Pascale; Pasquier, Claude; Alemany, Pere; Canadell, Enric; Jeon, Ie-Rang
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 3189 - 3197
• a: 16.3862 ± 0.0016 Å
• b: 20.785 ± 0.002 Å
• c: 7.6276 ± 0.0009 Å
• α: 90°
• β: 100.272 ± 0.006°
• γ: 90°
• Cell volume: 2556.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No