13th Iranian Inorganic Chemistry Conference , 2011-09-08

Title : ( Crystal Structure of Tris(2-hydroxyethyl)ammonium chloride )

Authors: hassan fadaei , Mehrdad Pourayoubi , samad shoghpour bayraq , Marek Nečas ,

Citation: BibTeX | EndNote

Abstract

The asymmetric unit of the title salt, [NH(CH2CH2OH)3]+Cl-, consists of one third of the total structure which the complete structure being generated by a threefold rotation axis. In the cation, three CH2CH2OH moieties are situated in the same side towards N-H unit; so, the N-H unit is involved in three similar intramolecular N-H…O hydrogen bonds (N…O = 2.798(2) Å). The C-N bond distance (of 1.5048(19) Å) and the C-N-C angle (of 111.32(12)°) is within the expected value for tris-alkyl ammonium salts. Cations and anions are aggregated in a two-dimensional array through O-H…Cl hydrogen bonds (O…Cl = 3.1348(14) Å) parallel to the ab plane. The motif of this arrangement is a hydrogen-bonded ring containing three [NH(CH2CH2OH)3]+ cations and three Cl- anions which alternately connected to each other. Keywords: Crystal structure, O-H…Cl hydrogen bond Empirical formula C23H24F2N3O2P Formula weight 443.42 Temperature (K) 296(2) Wavelength (Å) 0.71073 Crystal system Monoclinic space group C2/c Unit cell dimensions a (Å) 20.2668(3) b (Å) 9.1243(2) c (Å) 24.4428(4) α (°) 90 β (°) 96.9450(10) γ (°) 90 V (Å3) 4486.81(14) Z 8 Dcalc (Mg m-3) 1.313 Absorption coefficient (mm-1) 0.163 F(000) 1856 Crystal size (mm3) 0.56×0.48×0.40 θ range for data collection (°) 2.02 -26.99 Limiting indices -25 ≤ h ≤ 25, -11 ≤ k ≤ 11, -31 ≤ l ≤31 Reflections collected/unique 37851 / 4906 [Rint = 0.0183] Completeness to θ (%) (θ = 26.99) 99.9 Absorption correction None Refinement method Full-matrix least-squares on F2 Data/restraints/parameters 4906 / 0 / 284 Goodness-of-fit on F2 1.059 Final R indices [I > 2σ(I)] R1 = 0.0396, wR2 = 0.1207 R indices (all data) Largest diff. peak and hole, e Å-3 R1 = 0.0455, wR2 = 0.1306 0.258 and -0.273

Keywords

, Crystal structure, O-H…Cl hydrogen bond
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@inproceedings{paperid:1025531,
author = {Fadaei, Hassan and Pourayoubi, Mehrdad and Shoghpour Bayraq, Samad and Marek Nečas},
title = {Crystal Structure of Tris(2-hydroxyethyl)ammonium chloride},
booktitle = {13th Iranian Inorganic Chemistry Conference},
year = {2011},
location = {کرمانشاه, IRAN},
keywords = {Crystal structure; O-H…Cl hydrogen bond},
}

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%0 Conference Proceedings
%T Crystal Structure of Tris(2-hydroxyethyl)ammonium chloride
%A Fadaei, Hassan
%A Pourayoubi, Mehrdad
%A Shoghpour Bayraq, Samad
%A Marek Nečas
%J 13th Iranian Inorganic Chemistry Conference
%D 2011

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