Information card for entry 1511906

Structure parameters

• Formula: C39 H26 B Cl4 N O2 S6
• Calculated formula: C39 H26 B Cl4 N O2 S6
• SMILES: [s+]1sc2cc3ssc4cc5ssc6c(c1c2c(c56)c34)N(=O)=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.ClCCl
• Title of publication: Hexathiophenalenyliums cations: syntheses, structures, and redox chemistry.
• Authors of publication: Bag, Pradip; Tham, Fook S.; Donnadieu, Bruno; Haddon, Robert C.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1198 - 1201
• a: 13.145 ± 0.0013 Å
• b: 23.279 ± 0.002 Å
• c: 13.4019 ± 0.0014 Å
• α: 90°
• β: 113.447 ± 0.002°
• γ: 90°
• Cell volume: 3762.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No