Crystal structure of anthraquinone-2-carboxylic acid, C15H8O4

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2024-02-19 DOI:10.1017/s0885715624000046

Tawnee M. Ens, James A. Kaduk, Anja Dosen, Thomas N. Blanton

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引用次数: 0

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®).

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蒽醌-2-羧酸（C15H8O4）的晶体结构

利用同步辐射 X 射线粉末衍射数据解决和完善了蒽醌-2-羧酸的晶体结构，并利用密度泛函理论技术对其进行了优化。蒽醌-2-羧酸在空间群 P-1 (#2) 中结晶，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，Z = 4。该晶体结构包含两个独立的蒽醌-2-羧酸分子。虽然存在预期的氢键二聚体，但二聚体并不是中心对称的。二聚体中每个平面低能构象都包含一个分子。晶体结构由一对对平行于 bc 平面的中心对称分子组成。分子沿短 a 轴堆叠。该粉末图样已提交给 ICDD®，以便纳入粉末衍射文件™ (PDF®)。

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来源期刊

$Powder Diffraction$

Powder Diffraction 工程技术-材料科学：表征与测试

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).