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. 2020 May 26;11(25):6405–6422. doi: 10.1039/d0sc01379j

Dihedral angles obtained from experimental and theoretical geometries. Full table in ESI, Section 2.

Crystal structure geometry Computational geometry
Sample φ 1 φ 2 Model φ 1 φ 2
[H][N(Tf)(Ac)] 84 169 [N(Tf)(Ac)] 58 169
[H][N(Tf)(Ac)] 84 169 [H][N(Tf)(Ac)] 78 171
[K][N(Tf)(Ac)] 180 180 [N(Tf)(Ac)] 180 180
[H][N(TFA)(Ms)] 181 61 [N(TFA)(Ms)] 179 50
[H][N(TFA)(Ms)] 181 61 [H][N(TFA)(Ms)] 171 61