Information card for entry 2312675

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)
• Formula: C26 H24 F6 N4 O6 S2 Se2
• Calculated formula: C26 H24 F6 N4 O6 S2 Se2
• SMILES: [Se](C)c1[n+](C)c2ccccc2n1c1cc(n2c([Se]C)[n+](C)c3ccccc23)ccc1.FC(F)(S(=O)(=O)[O-])F.S(=O)(=O)([O-])C(F)(F)F
• 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: 13.8634 ± 0.0004 Å
• b: 7.7558 ± 0.0002 Å
• c: 29.3266 ± 0.0007 Å
• α: 90°
• β: 94.246 ± 0.002°
• γ: 90°
• Cell volume: 3144.59 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No