晶体结构,赫什菲尔德表面分析和4-二[c][1,2,5]二醇的晶体空隙
Atash V Gurbanov1,2, Tuncer Hökelek3, Gunay Z Mammadova4
1Excellence Center, Baku State University, Z. Xalilov Str. 23, Az 1148 Baku, Azerbaijan.
Acta crystallographica. Section E, Crystallographic communications
|February 10, 2025
概括
这项研究揭示了C6H3N3O2Se的晶体结构,突出了其近平面分子几何学. 分子间相互作用,包括键和pi-pi堆叠,决定了晶体包装,没有观察到任何显著的空隙.
科学领域:
- 晶体学 晶体学是指结晶学.
- 超分子化学 超分子化学
- 材料科学 材料科学 材料科学
背景情况:
- 了解晶体中的分子排列对于预测材料性质至关重要.
- 分子间力量在决定晶体包装和稳定性方面发挥着重要作用.
研究的目的:
- 为了阐明标题分子C6H3N3O2Se.Se的晶体结构.
- 分析控制晶体包装的分子间相互作用.
- 量化晶体空隙并评估包装效率.
主要方法:
- 使用单晶X射线衍射来确定分子和晶体结构.
- 希什菲尔德表面分析被用来量化各种分子间相互作用的贡献.
- 计算了水晶空隙体积和空隙百分比.
主要成果:
- 分子C6H3N3O2Se在晶体中呈现出近乎平面的形状.
- 分子间C-HO气键和π-π相互作用 (3.746(3) 和3.697(3) Å) 将分子组织成网络结构.
- 希尔什菲尔德分析发现HO/OH (19.6%),HN/NH (11.0%),HSe/SeH (8.5%) 是主导相互作用,其中OSe/SeO,HH,CN/NC和NSe/SeN的贡献较小.
- 晶体空隙体积 (25.60 Å3) 和空隙空间 (3.73%) 表示有效的包装,没有大腔.
结论:
- 晶体结构主要由键和范德瓦尔斯力稳定.
- 分析的分子间相互作用和空隙分析证实了高效的晶体包装.
- 这项研究提供了关于C6H3N3O2Se.Se的超分子组合的见解.
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