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Crystal structures of bis-[2-(di-phenyl-phosphino-thio-yl)phen-yl] ether and bis-{2-[diphen-yl(selanyl-idene)phosphan-yl]phen-yl} ether.

Janzen DE, Kooyman AM, Lange KA - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The whole mol-ecule of compound (2) is generated by twofold symmetry, with the ether O atom located on the twofold axis.Both compounds have intra-molecular π-π inter-actions between terminal phenyl rings with centroid-centroid distances of 3.6214 (16) and 3.8027 (14) Å in (1) and (2), respectively.In the crystal of (1), short C-H⋯S hydrogen bonds link the mol-ecules, forming chains along [001], while in (2) there are no analogous C-H⋯Se inter-actions present.

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Affiliation: Department of Chemistry and Biochemistry, St Catherine University, St Paul, MN 55105, USA.

ABSTRACT
The title compounds, C36H28OP2S2, (1), and C36H28OP2Se2, (2), exhibit remarkably similar structures although they are not isomorphous. The whole mol-ecule of compound (2) is generated by twofold symmetry, with the ether O atom located on the twofold axis. Both compounds have intra-molecular π-π inter-actions between terminal phenyl rings with centroid-centroid distances of 3.6214 (16) and 3.8027 (14) Å in (1) and (2), respectively. In the crystal of (1), short C-H⋯S hydrogen bonds link the mol-ecules, forming chains along [001], while in (2) there are no analogous C-H⋯Se inter-actions present.

No MeSH data available.


The mol­ecular structure of (2), showing the atom labelling and displacement ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x, y, −z + .]
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fig2: The mol­ecular structure of (2), showing the atom labelling and displacement ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x, y, −z + .]

Mentions: The mol­ecular structures of (1) and (2) are illustrated in Figs. 1 ▶ and 2 ▶, respectively. The P—S [1.9543 (8) and 1.9552 (9) Å] and P—Se [2.1125 (6) Å] bond lengths are consistent with covalent radii predictions as well as typical bond lengths for di­aryl­phosphine sulfides and selenides. Although these structures are not isomorphous, many intra­molecular features are remarkably alike despite the potentially flexible ether linkage of the diphosphine backbone. To demonstrate the similarity, several metrics were compared. The intra­molecular P⋯P distances [5.6452 (8) Å for (1); 5.669 (1) Å for (2)], the intra­molecular E⋯E distances [E = S 6.636 (1) Å for (1); E = Se 6.8246 (7) Å for (2)], and the EP⋯PE angles [158.29 (4)° for (1); 158.44 (2)° for (2)] all indicate a common geometry near the phospho­rous–chalcogen bonds. This similarity extends to the phenyl ring orientations. A structural overlap calculation of the pairwise atomic coordinates of all related atoms of (1) and (2) (except the chalcogens) reveals an r.m.s. deviation of only 0.214 Å over 39 atom pairs (Fig. 3 ▶).


Crystal structures of bis-[2-(di-phenyl-phosphino-thio-yl)phen-yl] ether and bis-{2-[diphen-yl(selanyl-idene)phosphan-yl]phen-yl} ether.

Janzen DE, Kooyman AM, Lange KA - Acta Crystallogr Sect E Struct Rep Online (2014)

The mol­ecular structure of (2), showing the atom labelling and displacement ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x, y, −z + .]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257402&req=5

fig2: The mol­ecular structure of (2), showing the atom labelling and displacement ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x, y, −z + .]
Mentions: The mol­ecular structures of (1) and (2) are illustrated in Figs. 1 ▶ and 2 ▶, respectively. The P—S [1.9543 (8) and 1.9552 (9) Å] and P—Se [2.1125 (6) Å] bond lengths are consistent with covalent radii predictions as well as typical bond lengths for di­aryl­phosphine sulfides and selenides. Although these structures are not isomorphous, many intra­molecular features are remarkably alike despite the potentially flexible ether linkage of the diphosphine backbone. To demonstrate the similarity, several metrics were compared. The intra­molecular P⋯P distances [5.6452 (8) Å for (1); 5.669 (1) Å for (2)], the intra­molecular E⋯E distances [E = S 6.636 (1) Å for (1); E = Se 6.8246 (7) Å for (2)], and the EP⋯PE angles [158.29 (4)° for (1); 158.44 (2)° for (2)] all indicate a common geometry near the phospho­rous–chalcogen bonds. This similarity extends to the phenyl ring orientations. A structural overlap calculation of the pairwise atomic coordinates of all related atoms of (1) and (2) (except the chalcogens) reveals an r.m.s. deviation of only 0.214 Å over 39 atom pairs (Fig. 3 ▶).

Bottom Line: The whole mol-ecule of compound (2) is generated by twofold symmetry, with the ether O atom located on the twofold axis.Both compounds have intra-molecular π-π inter-actions between terminal phenyl rings with centroid-centroid distances of 3.6214 (16) and 3.8027 (14) Å in (1) and (2), respectively.In the crystal of (1), short C-H⋯S hydrogen bonds link the mol-ecules, forming chains along [001], while in (2) there are no analogous C-H⋯Se inter-actions present.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry and Biochemistry, St Catherine University, St Paul, MN 55105, USA.

ABSTRACT
The title compounds, C36H28OP2S2, (1), and C36H28OP2Se2, (2), exhibit remarkably similar structures although they are not isomorphous. The whole mol-ecule of compound (2) is generated by twofold symmetry, with the ether O atom located on the twofold axis. Both compounds have intra-molecular π-π inter-actions between terminal phenyl rings with centroid-centroid distances of 3.6214 (16) and 3.8027 (14) Å in (1) and (2), respectively. In the crystal of (1), short C-H⋯S hydrogen bonds link the mol-ecules, forming chains along [001], while in (2) there are no analogous C-H⋯Se inter-actions present.

No MeSH data available.