LCDiXRay: a user-friendly program for powder diffraction indexing of columnar liquid crystals

Abstract

The formulation of a standard computerized procedure for the indexing of powder X‐ray diffraction (PXRD) patterns of columnar liquid crystals, with the determination of all structural information extracted from a properly indexed PXRD spectrum and the attribution of the columnar mesophase symmetry, is presented. In particular, the proposed program notably accelerates the identification of columnar mesophases together with the in situ determination of their structural parameters such as mesophase type, space group, cell parameters, cross‐section area, intermolecular stacking distance between consecutive discoids and, in the case of ordered mesophases, the estimation of the number of molecules constituting each discoid.

Preparation and Characterization of Silver(I) Ethylcellulose Thin Films as Potential Food Packaging Materials

“…[a] Calculated data obtained using LCDixRay program . [b] Data chosen for calculations; [c] Root‐mean‐square‐difference for the calculation.…”

Highly efficient blueish-green fluorescent OLEDs based on AIE liquid crystal molecules: from ingenious molecular design to multifunction materials

“…The SAXS data (Figure 2b) show a strong, sharp reflection at 2q = 3.54¡ and then several mid-angle reflections as well as structured reflections around 2q ≈ 20¡, which suggest that while this is clearly a mesophase, it is less apparent that it is a true LC phase. Using the LCDiXRay application from Godbert et al, 38 it is possible to index the reflection in both a rectangular and an oblique lattice (data in ESI ). The data fit better with the oblique lattice and so this is the assignment made.…”

Ion‐Pairing Assemblies Based on Pentacyano‐Substituted Cyclopentadienide as a π‐Electronic Anion

“…AP OM texture was observed upon cooling from the Iso phase (Figure 5c, i),a nd XRD resultsf or the solid phase after meltingr evealed an anisotropic 2D pattern, which suggested the formationofarectangular columnar( Col r )p hase with a = 1.33 nm, b = 1.05 nm, c = 0.61 nm, and Z = 1( for 1 = 0.91) at 100 8C ( Figure 5c,i i).T he small-angle diffractions assigned to (100) and (010) suggested P2mm symmetry. [18] The diffractions at 0.61 and 0.38/0.35 nm were assigned to the repeatd istances of the alignedc ations and PCCp À ,r espectively. The lattice parameterw as consistent with the theoretically optimized structures of alkylammonium cations and PCCp À .…”