May We Use Chemical Arguments to Distinguish between Possible Space‐Groups? Description of the Crystal Structure of an Inclusion Compound in Space Groups P1 or P‐1

Abstract

AbstractThe structure of the inclusion compound of 1‐(3‐hydroxy‐4‐{(E)‐[(2‐hydroxyphenyl)methylidene]amino}phenyl)ethan‐1‐one – a light‐sensitive guest molecule, with 4,4′‐cyclohexylidenebisphenol as light‐stable host molecule was studied at 293 and 200 K. At room temperature the crystal structure may be described in space group P‐1, with one of the two guest molecules disordered occupying a crystallographic inversion center or in space group P1, avoiding the need for disorder description. One of the ordered guest molecules is connected by H‐bonds to a water molecule and a host molecule. The other guest molecule has the role of filling space. The distinction between the structures in the two space groups is discussed from a crystallographic and from chemical interactions point of view. The crystal structure at low temperature justifies the chemical arguments regarding the true space group.