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@article{1227189,
author = {Pourayoubi, Mehrdad and Abrishami, Mozhgan and Eigner, Václav and Nečas, Marek and Dušek, Michal and Delavar, Mahmoud},
article_location = {HOBOKEN},
article_number = {12},
doi = {http://dx.doi.org/10.1107/S2053229614022608},
keywords = {crystal structure; thiophosphoramide; database analysis; P(S)[O](2)[N] skeleton; phosphorothioic triamide; P(S)[N](3) skeleton; N-H center dot center dot center dot S hydrogen bond; NMR experiment},
language = {eng},
issn = {0108-2701},
journal = {ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY},
title = {Two new thiophosphoramide structures: N,N ',N ''-tricyclohexylphosphorothioic triamide and O,O '-diethyl (2-phenylhydrazin-1-yl)thiophosphonate},
volume = {70},
year = {2014}
}
TY - JOUR
ID - 1227189
AU - Pourayoubi, Mehrdad - Abrishami, Mozhgan - Eigner, Václav - Nečas, Marek - Dušek, Michal - Delavar, Mahmoud
PY - 2014
TI - Two new thiophosphoramide structures: N,N ',N ''-tricyclohexylphosphorothioic triamide and O,O '-diethyl (2-phenylhydrazin-1-yl)thiophosphonate
JF - ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
VL - 70
IS - 12
SP - 1147-1152
EP - 1147-1152
PB - WILEY-BLACKWELL
SN - 01082701
KW - crystal structure
KW - thiophosphoramide
KW - database analysis
KW - P(S)[O](2)[N] skeleton
KW - phosphorothioic triamide
KW - P(S)[N](3) skeleton
KW - N-H center dot center dot center dot S hydrogen bond
KW - NMR experiment
N2 - The compound N,N',N"-tricyclohexylphosphorothioic triamide, C18H36N3PS or P(S)[NHC6H11](3), (I), crystallizes in the space group Pnma with the molecule lying across a mirror plane; one N atom lies on the mirror plane, whereas the bond-angle sum at the other N atom has a deviation of some 8 degrees from the ideal value of 360 degrees for a planar configuration. The orientation of the atoms attached to this nonplanar N atom corresponds to an anti orientation of the corresponding lone electron pair (LEP) with respect to the P=S group. The P=S bond length of 1.9785 (6) angstrom is within the expected range for compounds with a P(S)[N](3) skeleton; however, it is in the region of the longest bond lengths found for analogous structures. This may be due to the involvement of the P=S group in N-H center dot center dot center dot S=P hydrogen bonds. In O,O'-diethyl (2-phenylhydrazin-1-yl)thiophosphonate, C10H17N2O2PS or P(S)[OC2H5](2)[NHNHC6H5], (II), the bond-angle sum at the N atom attached to the phenyl ring is 345.1 degrees, whereas, for the N atom bonded to the P atom, a practically planar environment is observed, with a bond-angle sum of 359.1 degrees. A Cambridge Structural Database [CSD; Allen (2002). Acta Cryst. B58, 380-388] analysis shows a shift of the maximum population of P=S bond lengths in compounds with a P(S)[O](2)[N] skeleton to the shorter bond lengths relative to compounds with a P(S)[N](3) skeleton. The influence of this difference on the collective tendencies of N center dot center dot center dot S distances in N-H center dot center dot center dot S hydrogen bonds for structures with P(S)[N](3) and P(S)[O](2)[N] segments were studied through a CSD analysis.
ER -
POURAYOUBI, Mehrdad, Mozhgan ABRISHAMI, Václav EIGNER, Marek NEČAS, Michal DUŠEK a Mahmoud DELAVAR. Two new thiophosphoramide structures: N,N ',N ''-tricyclohexylphosphorothioic triamide and O,O '-diethyl (2-phenylhydrazin-1-yl)thiophosphonate. \textit{ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY}. HOBOKEN: WILEY-BLACKWELL, roč.~70, č.~12, s.~1147-1152. ISSN~0108-2701. doi:10.1107/S2053229614022608. 2014.
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