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Information card for entry 4033069
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Coordinates | 4033069.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,6-Di(4'-methoxyphenyl)anilinium chloride |
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Formula | C20 H22 Cl N O3 |
Calculated formula | C20 H22 Cl N O3 |
SMILES | [Cl-].O(c1ccc(c2c([NH3+])c(c3ccc(OC)cc3)ccc2)cc1)C.O |
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 | 11.742 ± 0.002 Å |
b | 5.365 ± 0.002 Å |
c | 29.118 ± 0.006 Å |
α | 90° |
β | 93.44 ± 0.03° |
γ | 90° |
Cell volume | 1831 ± 0.8 Å3 |
Cell temperature | 208 ± 2 K |
Ambient diffraction temperature | 208 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0616 |
Residual factor for significantly intense reflections | 0.0518 |
Weighted residual factors for significantly intense reflections | 0.1283 |
Weighted residual factors for all reflections included in the refinement | 0.1325 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.212 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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