Coles Simon J, Davies David B, Hacivelioğlu Ferda, Hursthouse Michael B, Ibişoğlu Hanife, Kiliç Adem, Shaw Robert A
Department of Chemistry, University of Southampton, Southampton SO17 1BJ, England.
Acta Crystallogr C. 2007 Mar;63(Pt 3):o152-6. doi: 10.1107/S0108270107003046. Epub 2007 Feb 10.
A second, polymorphic, form of the previously reported compound 4,4,6,6-tetrachloro-2,2-(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene, C(5)H(10)Cl(4)N(3)O(2)P(3), is now reported. The molecular structures of these two compounds are similar, aside from minor conformational differences. However, the compounds crystallize in two different space groups and exhibit quite different crystal structure assemblies. Additionally, 6,6-dichloro-2,2:4,4-bis(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene, C(10)H(20)Cl(2)N(3)O(4)P(3), is shown to exhibit two different conformational polymorphs when crystallized from different solvent mixtures. The alpha form crystallizes in the space group Pnma with the molecular structure lying on a mirror plane (symmetry code: x, -y + {1/2}, z), whilst the beta form is in the space group C2/c with the molecular structure lying on a twofold axis (symmetry code: -x, y, -z + {3/2}). The difference between the two molecular structures is in the conformation of the spiro-ring substituents with respect to the phosphazene ring. The resulting crystal structures give rise to differing packing motifs.
现已报道了先前报道的化合物4,4,6,6-四氯-2,2-(2,2-二甲基丙烷-1,3-二氧基)环三磷腈C(5)H(10)Cl(4)N(3)O(2)P(3)的第二种多晶型形式。除了微小的构象差异外，这两种化合物的分子结构相似。然而，这两种化合物结晶于两种不同的空间群中，并表现出截然不同的晶体结构组装方式。此外，研究表明，6,6-二氯-2,2:4,4-双(2,2-二甲基丙烷-1,3-二氧基)环三磷腈C(10)H(20)Cl(2)N(3)O(4)P(3)从不同溶剂混合物中结晶时会呈现出两种不同的构象多晶型。α型在空间群Pnma中结晶，分子结构位于镜面上（对称代码：x, -y + {1/2}, z），而β型在空间群C2/c中结晶，分子结构位于二重轴上（对称代码：-x, y, -z + {3/2}）。两种分子结构的差异在于螺环取代基相对于磷腈环的构象。由此产生的晶体结构导致了不同的堆积模式。
