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. 2021 Mar 16;6(12):8199–8209. doi: 10.1021/acsomega.0c06239

Table 3. Specification of Intermolecular Hydrogen Bonds Observed in the EC-BTA Cocrystal.

D–H···A D–H (Å) H···A (Å) angle (deg) symmetry
O6B–H12B···O4B 0.819 2.020 147.14 x, −1 + y, 1 + z
O6A–H12A···O4A 0.822 2.067 145.66 x, −1 + y, 1 + z
O3A–H6A···O2B 0.821 1.935 171.49 x, y, z
O3B–H6B···O2A 0.949 1.784 175.03 x, 1 + y, −1 + z
O4B–H8B···O1C 0.822 1.955 156.51 2 + xy, 1 + z
O4A–H8A···O3C 0.796 2.030 155.80 x, y, z
O3D···H2C–N2C 0,860 2.067 164.00 x, y, z
N1D–H1D···O2C 0.860 2.167 158.46 –1 + xyz
π···π distance in face-to-face stacking    
C5A···C3C 3.387     x, −1 + yz
C4A···C2C 3.384     x, −1 + yz
C7A···C1C 3.385     x, −1 + yz
C2D···C11A 3.362     x, −1 + yz