Crystal structure of anthraquinone-2-carboxylic acid, C15H8O4

The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Anthraquinone-2-carboxylic acid crystallizes in space group P-1 (#2) with a = 3.7942(2), b = 13.266(5), c =...

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Bibliographic Details
Published in:Powder diffraction 2024-03, Vol.39 (1), p.29-35
Main Authors: Ens, Tawnee M., Kaduk, James A., Dosen, Anja, Blanton, Thomas N.
Format: Article
Language:English
Subjects:
Acids
Anthraquinones
Carboxylic acids
Crystal structure
Density functional theory
Diffraction patterns
Dimers
Hydrogen bonding
Hydrogen bonds
Laboratories
Molecular structure
New Diffraction Data
Radiation
Synchrotron radiation
X ray powder diffraction
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Summary:The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Anthraquinone-2-carboxylic acid crystallizes in space group P-1 (#2) with a = 3.7942(2), b = 13.266(5), c = 22.835(15) Å, α = 73.355(30), β = 89.486(6), γ = 86.061(1)°, V = 1098.50(7) Å3, and Z = 4. The crystal structure contains two independent molecules of anthraquinone-2-carboxylic acid. Although the expected hydrogen-bonded dimers are present, the dimers are not centrosymmetric. The dimer contains one molecule of each planar low-energy conformation. The crystal structure consists of a herringbone array of centrosymmetric pairs of molecules parallel to the bc-plane. The molecules stack along the short a-axis. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
ISSN:0885-7156
1945-7413
DOI:10.1017/S0885715624000046