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A triclinic polymorph of tri-cyclo-hexyl-phosphane sulfide: crystal structure and Hirshfeld surface analysis.

ABSTRACT: The title compound, (C6H11)3PS (systematic name: tri-cyclo-hexyl-?5-phosphane-thione), is a triclinic (P-1, Z' = 1) polymorph of the previously reported ortho-rhom-bic form (Pnma, Z' = 1/2) [Kerr et al. (1977 ?). Can. J. Chem. 55, 3081-3085; Reibenspies et al. (1996 ?). Z. Kristallogr. 211, 400]. While conformational differences exist between the non-symmetric mol-ecule in the triclinic polymorph, cf. the mirror-symmetric mol-ecule in the ortho-rhom-bic form, these differences are not chemically significant. The major feature of the mol-ecular packing in the triclinic polymorph is the formation of linear chains along the a axis sustained by methine-C-H?S(thione) inter-actions. The chains pack with no directional inter-actions between them. The analysis of the Hirshfeld surface for both polymorphs indicates a high degree of similarity, being dominated by H?H (ca 90%) and S?H/H?S contacts.

SUBMITTER: Tan YJ 

PROVIDER: S-EPMC5382606 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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A triclinic polymorph of tri-cyclo-hexyl-phosphane sulfide: crystal structure and Hirshfeld surface analysis.

Tan Yi Jiun YJ   Yeo Chien Ing CI   Halcovitch Nathan R NR   Jotani Mukesh M MM   Tiekink Edward R T ERT  

Acta crystallographica. Section E, Crystallographic communications 20170310 Pt 4

The title compound, (C<sub>6</sub>H<sub>11</sub>)<sub>3</sub>PS (systematic name: tri-cyclo-hexyl-λ<sup>5</sup>-phosphane-thione), is a triclinic (<i>P</i>-1, <i>Z</i>' = 1) polymorph of the previously reported ortho-rhom-bic form (<i>Pnma</i>, <i>Z</i>' = 1/2) [Kerr <i>et al.</i> (1977 ▸). <i>Can. J. Chem</i>. <b>55</b>, 3081-3085; Reibenspies <i>et al.</i> (1996 ▸). <i>Z. Kristallogr</i>. <b>211</b>, 400]. While conformational differences exist between the non-symmetric mol-ecule in the tricli  ...[more]

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