Information card for entry 7127669

Structure parameters

• Formula: C24 H40 F6 N2 O6 S2
• Calculated formula: C24 H40 F6 N2 O6 S2
• SMILES: [N+]1(=CC(CC1(C)C)(C)C)[C@@H]1[C@@H]([N+]2=CC(CC2(C)C)(C)C)CCCC1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[N+]1(=CC(CC1(C)C)(C)C)[C@H]1[C@H]([N+]2=CC(CC2(C)C)(C)C)CCCC1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Tethered CAAC-CAAC dimers: oxidation to persistent radical cations and bridging-unit dependent reactivity/stability of the dications.
• Authors of publication: Nayak, Mithilesh Kumar; Suhr, Simon; Chrysochos, Nicolas; Rawat, Hemant; Schulzke, Carola; Chandrasekhar, Vadapalli; Sarkar, Biprajit; Jana, Anukul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1210 - 1213
• a: 11.2936 ± 0.0004 Å
• b: 16.1144 ± 0.0004 Å
• c: 16.1904 ± 0.0005 Å
• α: 90°
• β: 91.094 ± 0.003°
• γ: 90°
• Cell volume: 2945.95 ± 0.16 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No