Methods for easy recognition of isostructurality – lab jack-like crystal structures of halogenated 2-phenylbenzimidazoles

Abstract

Easy recognition and numerical description of isostructurality; how different the similar structures can be; supramolecular aspects of isostructurality.

1-Ethyluracil, a New Scaffold for Preparing Multicomponent Forms: Synthesis, Characterization, and Computational Studies

“…With this set of parameters, a root-mean-square deviation (RMSD) of 0.057 and a PXRD similarity index of 0.992 were obtained, which is very close to 1, the highest value for identical patterns. Furthermore, the unit-cell similarity index (Π) was also calculated by a previously described method. , When Π is close to zero, the two unit cells are very similar. In our case, a Π value of as low as 0.001 was obtained.…”

“…Furthermore, the unit-cell similarity index (Π) was also calculated by a previously described method. 54,55 When Π is close to zero, the two unit cells are very similar. In our case, a Π value of as low as 0.001 was obtained.…”

Structural systematics in isomorphous binary co-crystal solvates comprising 2,2′-dithiodibenzoic acid, 4-halobenzoic acid and dimethylformamide (1 : 1 : 1), for halide = chloride, bromide and iodide

“…29,30 In the organic solid-state, such considerations have attracted many systematic studies. [31][32][33][34][35][36][37][38][39][40][41][42][43][44] While these studies have largely focussed upon singlecomponent crystals, increasingly, attention has been directed to evaluating similar phenomena in multi-component crystals. [45][46][47][48][49][50][51] Not surprisingly, the majority of the aforementioned studies of both single-and multi-component crystals involve the interchange of halides.…”

Metal ions impact on the isostructurality and properties of 2D coordination polymers

“…This phenomenon, isostructurality, reflects the ability of the structurally similar molecule to have an identical or nearly identical crystal packing. In organic molecules, the nature of compounds is often characterized by divergences of one or two atoms/groups such as C/N, H/Hal, H/CH 3 , Hal/Hal, CH 3 /OCH 3 , etc., [8][9][10][11][12][13] while in coordination materials the isostructurality is usually manifested by the exchange of metal ions. Despite the fact that isostructural crystals are very similar in packing arrangement, they may have different properties.…”