Fig. 6: Single-crystal X-ray structure analysis of BCE[6]. | Nature Communications

Fig. 6: Single-crystal X-ray structure analysis of BCE[6].

From: TPE-embedded butterfly bis-crown ether with controllable conformation and supramolecular chiroptical property

Fig. 6

a DFT-optimized structure for sym-BCE[6] was calculated with Gaussian 09 software package (Revision D. 01) using M06-2X functional with 6–311 G(d, p) basis. b crystal structure of asym-BCE[6]. c cocrystal of asym-BCE[6]-K+ (OH−, Hydrogens are omitted for clarity) and its packing mode. (Oxygen atoms, red; TPE, blue; Carbon atoms, gray; Hydrogen atoms, white; K+ atoms, purple; disordered solvent molecules are omitted for clarity).

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