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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

Title data

Schmidt, Martin U. ; Dinnebier, Robert E.:
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.
In: Journal of Applied Crystallography. Vol. 32 (1999) Issue 2 . - pp. 178-186.
ISSN 1600-5767
DOI: https://doi.org/10.1107/S0021889898011157

Official URL: Volltext

Abstract in another language

The crystal structure of the yellow pigment 2,5-dihydroxybenzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-one (C₁₈H₁₀N₂O₃) 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 Pna2₁, Z=4, with lattice parameters a=13.2759 (3), b=20.9561 (5), c=4.7798 (1)Å, and V=1329.79 (5)ų. 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.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 10 Jun 2016 08:16
Last Modified: 10 Jun 2016 08:16
URI: https://eref.uni-bayreuth.de/id/eprint/32641