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3,6—二[二甲氨基]二苯并碘六圆氯化物的晶体呈淡黄色六棱柱状。该晶体所属的空间群是P2_1/n,晶胞参数为;a=11.073(2),b=13.766(1),c=11.229(11),β=99.36(5)°,Z=4。在CAD—4四圆衍射仪上用Mo-Kα射线收录了Ⅰ≥3σ(Ⅰ)的独立衍射数据2293个。晶体结构用重原子法解出,晶体结构参数经全矩阵最小二乘方法修正,偏离因子R=0.085。 结构测定结果表明,分子中二苯环不共面,其二面交角约为133°。值得指出的是,围绕对称心成心对称的一对分子呈二聚状态。二聚体中二碘原子、二氯原子及与碘原子毗邻的四个碳原子共处于一个平面。二聚体中I—C1间距有3.074和3.102两种,围绕碘原子的四个键角值为90°左右。在二聚体中碘原子以dsp~2。杂化轨道与周围的二氯原子、二碳原子键合。
The crystal of 3,6-bis [dimethylamino] dibenzochromanium hexachloride is light yellow hexagonal prism. The space group to which this crystal belongs is P2_1 / n, with unit cell parameters of a = 11.073 (2), b = 13.766 (1), c = 11.229 (11), β = 99.36 (5) °, and Z = 4. On the CAD-4 four-circle diffractometer, 2293 independent diffraction data of I≥3σ (Ⅰ) were recorded with Mo-Kα radiation. The crystal structure was solved by heavy atom method. The crystal structure parameters were corrected by full matrix least squares method with the deviation factor R = 0.085. The results of the structure determination show that the diphenyl rings in the molecule are not coplanar, and the angles of the two sides are about 133 °. It is worth pointing out that a pair of molecules symmetric about the center of symmetry is in a dimeric state. Di-iodide atoms in the dimer, the two chlorine atoms and iodine atoms adjacent to the four carbon atoms co-located in a plane. Dimer I-C1 spacing of 3.074 and 3.102 two, around the iodine atoms of the four bond angle is about 90 °. Iodine atoms in the dimer to dsp ~ 2. Hybrid orbital with the surrounding two chlorine atoms, two carbon atoms bonded.