1,3,6,8-四氮杂三环-[4.4.1.1(3,8)]十二烷的重新测定
Redetermination of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodeca-ne.
作者信息
Rivera Augusto, Ríos-Motta Jaime, Bolte Michael
机构信息
Universidad Nacional de Colombia, Sede Bogotá, Facultad de Ciencias, Departamento de Química, Cra 30 No.45-03, Bogotá, Código Postal 111321, Colombia.
Institut für Anorganische Chemie, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt/Main, Germany.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2014 Feb 8;70(Pt 3):o266. doi: 10.1107/S1600536814002608. eCollection 2014 Mar 1.
The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 1136-1141]. The complete mol-ecule is generated by -42m symmetry, with one quarter of a mol-ecule [one N atom (site symmetry m), two C atoms (one with site symmetry m and the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional inter-actions beyond van der Waals contacts are apparent in the crystal structure.
标题化合物C₈H₁₆N₄由四个稠合的七元环组成，其结构已在173 K下重新测定。此次重新测定纠正了两个氢原子的取向，这两个氢原子在最初的室温研究中位于不合理的位置[默里 - 拉斯特（1974年▶）。《化学学会志：珀金 Transactions 2》，第1136 - 1141页]。整个分子由-42m对称性生成，不对称单元中有四分之一的分子[一个氮原子（位点对称性m）、两个碳原子（一个位点对称性m，另一个位点对称性2）和两个氢原子]。在晶体结构中，除范德华接触外，没有明显的定向相互作用。
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