Information card for entry 4033070

Structure parameters

• Chemical name: 2,6-Di(4'-methoxyphenyl)anilinium perchlorate
• Formula: C20 H20 Cl N O6
• Calculated formula: C20 H20 Cl N O6
• SMILES: Cl(=O)(=O)(=O)[O-].O(c1ccc(c2c([NH3+])c(c3ccc(OC)cc3)ccc2)cc1)C
• Title of publication: Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-π Interactions.
• Authors of publication: Simó Padial, Joan; Poater, Jordi; Nguyen, D. Thao; Tinnemans, Paul; Bickelhaupt, F. Matthias; Mecinović, Jasmin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9418 - 9424
• a: 7.4384 ± 0.0008 Å
• b: 11.371 ± 0.0008 Å
• c: 22.6158 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.9 ± 0.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0939
• 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