In the title compound, (C6H5)(NC4H8)[N(C6H 11)2]PN-(S3N3), the cyclotrithiazene ring adopts a distorted-chair conformation. The tricoordinated S atom has a maximum deviation of 0.658 (6) Å from the mean plane of the other five atoms of the S3N3 ring.

G. Sreenivasa Murthy

Talla Venkata Rama Mohan

Madhugiri N. Sudheendra Rao

Band structure

Conformations

Crystal atomic structure

Molecular Structure

CYCLOTRITHIAZENE RING

TRICOORDINATED SULFUR

Aromatic compounds

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S-[(Dicyclohexylamino)(phenyl)(1-pyrrolidinyl)phosphinimino]cyclotrithiazene

Acta Crystallographica Section C: Crystal Structure Communications

The title compound (NC4H8NCH3)(C 6H5)[N(C6H11)2]P=N-S 3N3 crystallizes in the triclinic crystal system with unit cell dimensions: a = 9.7572(2), b = 10.6845(1), c = 16.9381(3) Å, α = 71.75(1)°, β = 80.65(2)°, γ = 65.93(1)°, and Z = 2. The tricoordinated sulfur atom (S1) in the cyclotrithiazene deviates from the mean plane of the other five atoms by 0.716(6) Å, which is the highest among the known phosphiniminocyclotrithiazene structures. In the exocyclic P=N4-S1 moiety, the two bond distances are short: 1.585(6) and 1.527(6) Å; but the bond angle is large 135.3(4)°. The S1 displacement is highly correlated with the endocyclic angle at the nitrogen atom (diagonally opposite to S1), but the nature of correlation is bimodal (R = 1.0 + or -1.0) for the cyclic and acyclic substituents (R) in the (R)(C6H 5)[N(C6H11)2]P=N-S3N 3 series. On the other hand, the S1-N4 bond distances are negatively correlated (R = -0.94) with the P=N4-S1 bond angle in the above series. © 2005 Springer Science+Business Media, Inc.

Journal of Chemical Crystallography

Crystal structure analysis of (N-methyl piperazino) (phenyl) (dicyclohexylamino) phosphiniminocyclotrithiazene

The title compound (C6H12N)Ph2P=N-S 3N3·C7H8 crystallizes in the monoclinic space group P21/n with unit cell dimensions: a = 9.9200(5), b = 16.3316(11), c = 15.7009(17) Å, β= 91.99(1)°, and Z = 4. The cyclotrithiazene ring adopts a chair conformation with equal bond distances and the norbornadiene is fused in an exo, exo fashion to the heterocycle. Norbornadiene addition to the cyclotrithiazene influences the bonding pattern in the ring as well as the P-N-S moiety.

Crystal structure analysis of norbornadiene adduct of diphenyl hexamethylenimino phosphiniminocyclotrithiazene

The title compound (C6H5)(C4H8NO)[N(C6H 11)2]P=N-S3N3 crystallizes in a triclinic crystal system with unit cell parameters a = 9.8884(4) Å, b = 10.6075(1) Å, c = 14.2276(2) Å, α = 78.14(3)°, β = 79.31(1)°, γ = 65.42(2)°, V = 1319.44(6) Å3, Z = 2, and space group P1̄. The cyclotrithiazene ring adopts a "distorted chair" conformation with a deviation of 0.682(7) Å for the tricoordinated sulfur atom. Remarkably, a short exocyclic S-N bond length 1.489(4) Å along with a large P-N-S angle 136.2(3)° are observed with the iminophosphorus moiety. © 2003 MAIK "Nauka/Interperiodica".

Crystallography Reports

Crystal structure analysis of (morpholino)(phenyl)(dicyclohexylamino) phosphiniminocyclotrithiazene

The title compound (OC4H8N)3P=N-S3N3 crystallizes in a monoclinic crystal system with unit cell parameters a = 8.9996(3), b = 17.2895(7), and c = 12.3648(9) Å, β = 90.63(5)°, Z = 4, and space group P21/n. Strikingly the exocylic S1-N4 bond length is 1.545(3) Å and is accompanied by the largest angle at P-N4-S1 as 131.2(2)°. The tricoordinated sulfur atom of the cyclotrithiazene ring deviates from the mean plane of other five atoms by 0.654(1) Å.

Crystal structure of trismorpholino phosphiniminocyclotrithiazene

Room-temperature reactions of asymmetric phosphines, (Ph)(DCA)(R)P (R = Et2N-, Bu2nN-) with S4N4 in acetonitrile afforded phosphiniminocyclotrithiazenes, (Ph)(DCA)(R)P=N-S3N3 (R = Et2N-, I ; Bu2nN-, II) in modest yields (ca 50%). The heterocycles have been characterized by spectroscopic [IR, UV-vis, NMR (1H and 31P) and mass] and single crystal X-ray diffraction methods. Strikingly, the angle at P-N(4)-S(1) is 135° in I, the largest observed so far and is 119.3° in II. This is also accompanied by the shortest exocyclic S(1)-N(4) bond length of 1.537 Å observed in the case of I. In the unit cell of II, two types of molecules with slightly differing degree of deviation of the tricoordinate sulfur (0.664 and 0.673 Å from the mean plane [N(1)-S(2)-N(2)-S(3)-N(3)] are observed. Copyright © 1997 Elsevier Science Ltd.

Polyhedron

Cyclic S-N compounds and phosphorus reagents-XV [1]. Synthesis, spectral and X-ray structural characterization of (Ph)(DCA)(R)P=N-S3N3 [R=(C2H5)2N-; (n-C4H9)2N-]

Direct Methods for Solving Macromolecular Structures

Crystal Structure Refinement Incorporating Chemical Information

Diastereotopy in the dicyclopentadienyl isothiocyanate and dicarbonyl titanium complexes. 13C NMR analysis

J. Chem. Soc., Chem. Commun.

Photochemical reaction of N,N-dialkyl-α,β-unsaturated thioamides

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry

The experimental charge density in sulfur-containing molecules. A study of the deformation electron density in sulfamic acid at 78 K by X-ray and neutron diffraction

J. Chem. Soc., Dalton Trans.

Studies on sulphur–nitrogen compounds. Part II. Molecular and crystal structure of triphenylphosphine trisulphur tetranitride

S-[(dicyclohexylamino)(phenyl)(1-pyrrolidinyl)phosphinimino] cyclotrithiazene

Journal	Acta Crystallographica Section C: Crystal Structure Communications
Publisher	Blackwell Munksgaard
ISSN	01082701
Open Access	Yes