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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.


The mol­ecular structure of polymorph (I), showing the atom-labelling scheme and displacement ellipsoids at the 70% probability level.
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fig1: The mol­ecular structure of polymorph (I), showing the atom-labelling scheme and displacement ellipsoids at the 70% probability level.

Mentions: The mol­ecular structure of (I), Fig. 1 ▸, features a tetra­hedrally coordinated PV centre defined by a thione-S and three α-carbon atoms of the cyclo­hexyl substituents. The P1—C bond lengths span an experimentally distinct range of 1.8350 (14) to 1.8468 (15) Å, Table 1 ▸. The distortions from the ideal tetra­hedral geometry are relatively minor with the widest angles generally involving the thione-S atom. The cyclo­hexyl rings, each with a chair conformation, adopt orientations so that the methine-H atom is directed towards the thione-S atom in the cases of the C1- and C13-rings, i.e. are syn, with that of the C7-ring being anti.


A triclinic polymorph of tri ­ cyclo ­ hexyl ­ phosphane sulfide: crystal structure and Hirshfeld surface analysis
The mol­ecular structure of polymorph (I), showing the atom-labelling scheme and displacement ellipsoids at the 70% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382606&req=5

fig1: The mol­ecular structure of polymorph (I), showing the atom-labelling scheme and displacement ellipsoids at the 70% probability level.
Mentions: The mol­ecular structure of (I), Fig. 1 ▸, features a tetra­hedrally coordinated PV centre defined by a thione-S and three α-carbon atoms of the cyclo­hexyl substituents. The P1—C bond lengths span an experimentally distinct range of 1.8350 (14) to 1.8468 (15) Å, Table 1 ▸. The distortions from the ideal tetra­hedral geometry are relatively minor with the widest angles generally involving the thione-S atom. The cyclo­hexyl rings, each with a chair conformation, adopt orientations so that the methine-H atom is directed towards the thione-S atom in the cases of the C1- and C13-rings, i.e. are syn, with that of the C7-ring being anti.

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.