Information card for entry 2312673

Structure parameters

• Chemical name: 3,3'-Bis(methylsulfanyl)-1,1'-(1,3-phenylene)bis(1<i>H</i>-1,3-benzodiazol-3-ium) bis(trifluoromethanesulfonate)
• Formula: C26 H24 F6 N4 O6 S4
• Calculated formula: C26 H24 F6 N4 O6 S4
• Title of publication: Chalcogen bonding in the solid-state structures of 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
• Authors of publication: Steinke, Tim; Engelage, Elric; Huber, Stefan M.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 2
• Pages of publication: 26 - 35
• a: 7.7776 ± 0.0002 Å
• b: 22.5823 ± 0.0006 Å
• c: 18.2338 ± 0.0005 Å
• α: 90°
• β: 99.329 ± 0.002°
• γ: 90°
• Cell volume: 3160.16 ± 0.15 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No