Information card for entry 2312674

Structure parameters

• Chemical name: 3,3'-Bis(methylselanyl)-1,1'-(1,3-phenylene)bis(1<i>H</i>-1,3-benzodiazol-3-ium) bis(trifluoromethanesulfonate) 1,2-dichloroethane hemisolvate
• Formula: C27 H26 Cl F6 N4 O6 S2 Se2
• Calculated formula: C27 H26 Cl F6 N4 O6 S2 Se2
• 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: 9.3672 ± 0.0001 Å
• b: 13.3265 ± 0.0002 Å
• c: 13.6445 ± 0.0001 Å
• α: 102.515 ± 0.001°
• β: 93.231 ± 0.001°
• γ: 96.198 ± 0.001°
• Cell volume: 1647.49 ± 0.03 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No