Information card for entry 1511905

Structure parameters

• Formula: C37 H3 B F20 S6
• Calculated formula: C37 H3 B F20 S6
• SMILES: c12[s+]sc3cc4c5c(cc6c(c(c1)ss6)c5c23)ss4.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 10.3266 ± 0.0003 Å
• b: 21.7894 ± 0.0006 Å
• c: 16.1875 ± 0.0005 Å
• α: 90°
• β: 105.788 ± 0.001°
• γ: 90°
• Cell volume: 3504.95 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No