Premium
Structure Determination of a Complex Organic Solid from X‐Ray Powder Diffraction Data by a Generalized Monte Carlo Method: The Crystal Structure of Red Fluorescein
Author(s) -
Tremayne Maryjane,
Kariuki Benson M.,
Harris Kenneth D. M.
Publication year - 1997
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199707701
Subject(s) - monte carlo method , crystallography , diffraction , powder diffraction , crystal structure , molecule , fluorescein , crystal (programming language) , hydrogen bond , materials science , chemistry , optics , physics , fluorescence , organic chemistry , computer science , mathematics , programming language , statistics
The lack of suitable crystals has meant that it has not been possible to carry out a conventional single‐crystal X‐ray structure analysis to determine the structure of red fluorescein. Instead, the application of a Monte Carlo method has allowed the crystal structure to be determined directly from powder X‐ray diffraction data. Importantly, fluorescein was treated as a nonrigid fragment in the structure solution calculation, illustrating the generalized application of the Monte Carlo method. The molecules form layers in the crystal (with extensive CO…HO hydrogen bonding), and within each layer the molecules are stacked in columns (as shown on the right).