Information card for entry 7127666

Structure parameters

• Formula: C20 H34 F3 N2 O3 S
• Calculated formula: C20 H34 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N+]12C(CC(C=1C1=[N](C(C)(CC1(C)C)C)CCC2)(C)C)(C)C
• 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: 15.7269 ± 0.0005 Å
• b: 16.633 ± 0.0003 Å
• c: 16.7087 ± 0.0004 Å
• α: 90°
• β: 90.073 ± 0.002°
• γ: 90°
• Cell volume: 4370.75 ± 0.19 ų
• Cell temperature: 119.98 ± 0.1 K
• Ambient diffraction temperature: 119.98 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No