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An effective search for new organic crystals for prospective use in nonlinear optical (NLO) applications requires quantitative and fast experimental determination of their NLO properties at a molecular level. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refinement by X-ray methods, is a time-consuming and sometimes impossible task. Single crystals of a considerably smaller size may be effectively used for complete structural analysis by electron diffraction combined with simulation methods. When the crystal structure of a given compound is known, its NLO properties may be estimated using quantum-chemical methods for calculation of the molecular nonlinearity tensor and the relationships between its components and the macroscopic coefficients of the crystalline nonlinearity tensor. In the present work, the semiempirical PM-3 method was employed for this aim.

Supporting information


Crystallographic Information File (CIF)
Contains datablocks DMABC, NPHU, text, DMABA


Structure factor file (CIF format)
Contains datablock DMABC


Structure factor file (CIF format)
Contains datablock nphu

CCDC references: 152410; 152411

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