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Combination of energy minimizations and rigid‐body Rietveld refinement: the structure of 2,5‐dihydroxybenzo[ de ]benzo[4,5]imidazo[2,1‐ a ]isoquinolin‐7‐one
Author(s) -
Schmidt Martin U.,
Dinnebier Robert E.
Publication year - 1999
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889898011157
Subject(s) - intramolecular force , crystal structure , crystallography , intermolecular force , rietveld refinement , hydrogen bond , molecule , chemistry , synchrotron , lattice energy , crystal (programming language) , stereochemistry , physics , organic chemistry , nuclear physics , computer science , programming language
The crystal structure of the yellow pigment 2,5‐dihydroxybenzo[ de ]benzo[4,5]imidazo[2,1‐ a ]isoquinolin‐7‐one (C 18 H 10 N 2 O 3 ) was determined from powder data. The crystal structure was solved by minimizing the intermolecular energy starting from random packings. Subsequently, the structure was refined by rigid‐body Rietveld analysis, using synchrotron powder data. The refinement included several intramolecular degrees of freedom. The compound crystallizes in Pna 2 1 , Z 4, with lattice parameters a 13.2759 (3), b 20.9561 (5), c 4.7798 (1) Å, and V 1329.79 (5) Å 3 . The crystal consists of planar molecules, connected by hydrogen bonds of the types O–H⋯OH and O–H⋯N, which form a three‐dimensional hydrogen‐bond network.