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

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ABSTRACT

55211: The title compound, (C6H11)3PS (systematic name: tri­cyclo­hexyl-λ5-phosphane­thione), is a triclinic (P-1, Z′ = 1) polymorph of the previously reported ortho­rhom­bic form (Pnma, Z′ = 1/2) [Kerr et al. (1977 ▸). Can. J. Chem. , 3081–3085; Reibenspies et al. (1996 ▸). Z. Kristallogr. , 400]. While conformational differences exist between the non-symmetric mol­ecule in the triclinic polymorph, cf. the mirror-symmetric mol­ecule in the ortho­rhom­bic form, these differences are not chemically significant. The major feature of the mol­ecular packing in the triclinic polymorph is the formation of linear chains along the a axis sustained by methine-C—H⋯S(thione) inter­actions. The chains pack with no directional inter­actions 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.

No MeSH data available.


Overlay diagram of polymorphs (I), red image, and (II), blue image. The mol­ecules are overlapped so the three α-C atoms of the cyclo­hexyl rings are coincident.
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fig2: Overlay diagram of polymorphs (I), red image, and (II), blue image. The mol­ecules are overlapped so the three α-C atoms of the cyclo­hexyl rings are coincident.

Mentions: An overlay diagram for (I) and (II) is shown in Fig. 2 ▸, which highlights the coincidence of the cyclo­hexyl ring associated with the methine-H atom having the anti-disposition with respect to the thione-S atom. Clearly, there are conformational differences apparent between the cyclo­hexyl rings related across the pseudo- and crystallographic mirror planes in (I) and (II), respectively.


A triclinic polymorph of tri ­ cyclo ­ hexyl ­ phosphane sulfide: crystal structure and Hirshfeld surface analysis
Overlay diagram of polymorphs (I), red image, and (II), blue image. The mol­ecules are overlapped so the three α-C atoms of the cyclo­hexyl rings are coincident.
© Copyright Policy - open-access
Related In: Results  -  Collection

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getmorefigures.php?uid=PMC5382606&req=5

fig2: Overlay diagram of polymorphs (I), red image, and (II), blue image. The mol­ecules are overlapped so the three α-C atoms of the cyclo­hexyl rings are coincident.
Mentions: An overlay diagram for (I) and (II) is shown in Fig. 2 ▸, which highlights the coincidence of the cyclo­hexyl ring associated with the methine-H atom having the anti-disposition with respect to the thione-S atom. Clearly, there are conformational differences apparent between the cyclo­hexyl rings related across the pseudo- and crystallographic mirror planes in (I) and (II), respectively.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

55211: The title compound, (C6H11)3PS (systematic name: tri­cyclo­hexyl-λ5-phosphane­thione), is a triclinic (P-1, Z′ = 1) polymorph of the previously reported ortho­rhom­bic form (Pnma, Z′ = 1/2) [Kerr et al. (1977 ▸). Can. J. Chem. , 3081–3085; Reibenspies et al. (1996 ▸). Z. Kristallogr. , 400]. While conformational differences exist between the non-symmetric mol­ecule in the triclinic polymorph, cf. the mirror-symmetric mol­ecule in the ortho­rhom­bic form, these differences are not chemically significant. The major feature of the mol­ecular packing in the triclinic polymorph is the formation of linear chains along the a axis sustained by methine-C—H⋯S(thione) inter­actions. The chains pack with no directional inter­actions 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.

No MeSH data available.