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- Title
Crystal structure of anthraquinone-2-carboxylic acid, C<sub>15</sub>H<sub>8</sub>O<sub>4</sub>.
- Authors
Ens, Tawnee M.; Kaduk, James A.; Dosen, Anja; Blanton, Thomas N.
- Abstract
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®).
- Subjects
CRYSTAL structure; SYNCHROTRONS; X-ray powder diffraction; DENSITY functional theory; SPACE groups
- Publication
Powder Diffraction, 2024, Vol 39, Issue 1, p29
- ISSN
0885-7156
- Publication type
Article
- DOI
10.1017/S0885715624000046