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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.

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Mol­ecular packing in polymorph (I), showing (a) a linear supra­molecular chain mediated by methine-C—H⋯S(thione) inter­actions aligned along the a axis and (b) a view of the unit-cell contents in projection down the a axis. The C—H⋯S inter­actions are shown as orange dashed lines.
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fig3: Mol­ecular packing in polymorph (I), showing (a) a linear supra­molecular chain mediated by methine-C—H⋯S(thione) inter­actions aligned along the a axis and (b) a view of the unit-cell contents in projection down the a axis. The C—H⋯S inter­actions are shown as orange dashed lines.

Mentions: The only directional supra­molecular inter­actions in the crystal of (I) identified in PLATON (Spek, 2009 ▸) are methine-C—H7⋯S(thione) contacts, i.e. involving the anti-disposed thione-S and methine-H atoms, Table 2 ▸. These lead to a linear chain aligned along the a axis as illustrated in Fig. 3 ▸a. The chains pack with no directional inter­actions between them, Fig. 3 ▸b.


A triclinic polymorph of tri ­ cyclo ­ hexyl ­ phosphane sulfide: crystal structure and Hirshfeld surface analysis
Mol­ecular packing in polymorph (I), showing (a) a linear supra­molecular chain mediated by methine-C—H⋯S(thione) inter­actions aligned along the a axis and (b) a view of the unit-cell contents in projection down the a axis. The C—H⋯S inter­actions are shown as orange dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig3: Mol­ecular packing in polymorph (I), showing (a) a linear supra­molecular chain mediated by methine-C—H⋯S(thione) inter­actions aligned along the a axis and (b) a view of the unit-cell contents in projection down the a axis. The C—H⋯S inter­actions are shown as orange dashed lines.
Mentions: The only directional supra­molecular inter­actions in the crystal of (I) identified in PLATON (Spek, 2009 ▸) are methine-C—H7⋯S(thione) contacts, i.e. involving the anti-disposed thione-S and methine-H atoms, Table 2 ▸. These lead to a linear chain aligned along the a axis as illustrated in Fig. 3 ▸a. The chains pack with no directional inter­actions between them, Fig. 3 ▸b.

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.


Related in: MedlinePlus