Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
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

cif

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

hkl

Structure factor file (CIF format)
Contains datablock DMABC

hkl

Structure factor file (CIF format)
Contains datablock nphu

CCDC references: 152410; 152411

-1

Subscribe to Acta Crystallographica Section A: Foundations and Advances

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. A
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds