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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Phase transitions in tris(3,5-dimethylpyrazol-1-yl)methane. The structure of the high-temperature phase from X-ray powder diffraction
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Phase transitions in tris(3,5-dimethylpyrazol-1-yl)methane. The structure of the high-temperature phase from X-ray powder diffraction

机译：在三（3,5-二甲基吡唑-1-基）甲烷中的相变。 X射线粉末衍射的高温相结构

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摘要

The crystal structure of the sublimated form (m.p. = 424 K) of tris(3,5-dimethylpyrazol-1-yl)methane has been solved by Patterson search method from laboratory X-ray powder diffraction data. Crystal data: trigonal symmetry with the unit-cell parameters a = 16.152 (1) and c = 5.353 (1) Angstrom, space group P3, C16H22N6, Z = 3, 293 K. After indexing the powder pattern by two methods, the unit-cell parameters found were refined by a least-squares technique. A whole pattern-fitting program was used to extract the integrated intensities. The structure was solved taking a related compound as a search model and the final Rietveld refinement converged to R-wp = 0.077 and R-p = 0.059. This study is one of the first examples of Patterson search structure determination from an hemihedral space group using powder data. The complexity of the structural determination is increased by the presence of three molecules in the asymmetric unit.
机译：三色（3,5-二甲基吡唑-1-基）甲烷的升华形式（m.p. = 424 K）的晶体结构已通过Patterson搜索法从实验室X射线粉末衍射数据中解析出来。晶体数据：三角形对称，晶胞参数a = 16.152（1），c = 5.353（1）埃，空间群P3，C16H22N6，Z = 3，293K。通过两种方法对粉末图案进行索引后，单位通过最小二乘法对发现的细胞参数进行了改进。整个模式拟合程序用于提取积分强度。以相关化合物为搜索模型对结构进行了解析，最终的Rietveld精细化收敛为R-wp = 0.077和R-p = 0.059。这项研究是使用粉末数据从半面体空间群确定Patterson搜索结构的首例之一。不对称单元中存在三个分子会增加结构确定的复杂性。

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