The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nicarbazin is a co-crystal of 4,4′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) molecules. Nicarbazin crystallizes in space group P-1 (#2) with a = 6.90659(8), b = 12.0794(4), c = 13.5040(7) Å, α = 115.5709(11), β = 102.3658(6), γ = 91.9270(4)°, V = 982.466(5) Å3, and Z = 2. The DNC and HDP molecules are linked by two strong N–H⋯O and N–H⋯N hydrogen bonds, and the HDP molecules are linked into centrosymmetric dimers by another N–H⋯O hydrogen bond. These strong hydrogen bonds link the molecules into layers parallel to the ab-plane and parallel stacking of both DNC and HDP molecules is prominent in the structure. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

中文翻译：

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尼卡巴嗪的晶体结构，(C13H10N4O5)(C6H8N2O)

使用同步加速器 X 射线粉末衍射数据解析和细化了尼卡巴嗪的晶体结构，并使用密度泛函理论技术进行了优化。 Nicarbazin 是 4,4'-二硝基苯胺 (DNC) 和 2-羟基-4,6-二甲基嘧啶 (HDP) 分子的共晶。尼卡巴嗪空间群结晶P-1(#2) 与A= 6.90659(8),乙= 12.0794(4),C= 13.5040(7) 埃,α= 115.5709(11),β= 102.3658(6),γ= 91.9270(4)°,V= 982.466(5) 埃3， 和Z= 2. DNC和HDP分子由两个强N-H⋯O和N-H⋯N氢键连接，HDP分子由另一个N-H⋯O氢键连接成中心对称二聚体。这些强氢键将分子连接成与分子平行的层ab-DNC 和 HDP 分子的平面和平行堆叠在结构中很突出。粉末图案已提交给 ICDD 以包含在粉末衍射文件™ (PDF®) 中。