The crystal structure of haloxon has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Haloxon crystallizes in space group P21/n (#14) with a = 19.60382(6), b = 10.05473(3), c = 8.73591(2) Å, β = 92.6617(2)°, V = 1720.088(11) Å3, and Z = 4. The structure consists of discrete molecules. The mean planes of the fused ring systems are approximately 0–11 and 011. The rings form staggered stacks perpendicular to these planes. There are no traditional hydrogen bonds in the structure, but several C–H⋯O and C–H⋯Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

已使用同步加速器 X 射线粉末衍射数据解析和细化了卤氧磷的晶体结构，并使用密度泛函理论技术对其进行了优化。Haloxon 在空间群P 2 1 / n (#14) 中结晶， a = 19.60382(6)，b = 10.05473(3)，c = 8.73591(2) Å，β = 92.6617(2)°，V = 1720.088(11 ) ) Å 3 , 和Z= 4. 该结构由离散分子组成。稠环系统的平均平面约为 0-11 和 011。环形成垂直于这些平面的交错堆叠。结构中没有传统的氢键，但几个 C–H⋯O 和 C–H⋯Cl 氢键有助于晶体能量。粉末图案已提交给 ICDD 以包含在 Powder Diffraction File™ (PDF®) 中。