Title : ( Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability )
Authors: Maryam Taherzadeh , Mehrdad Pourayoubi , Banafsheh Vahdani Alviri , samad shoghpour bayraq , Maral Ariani , Marek Necas , Michal Dusek , Vaclav Eigner , Hadi Amiri Rudbari , Giuseppe Bruno , Teresa Mancilla Percino , Marco A. Leyva-Ramirez , Krishnan Damodaran ,
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Abstract
For [C(O)NH](N)2P(O)-based structures, the magnitude of the differences in the N—H…O, H…O=P and H…O=C angles has been evaluated when the N—H bond lengths, determined by X-ray diffraction, were compared to the neutron normalized values and the maximum percentage difference was obtained, i.e. about 3% for the angle even if the N—H bond lengths have a difference of about 30% (0.7 Å for the X-ray and 1.03 Å for the neutron-normalized value). The symmetries of the crystals are discussed with respect to the symmetry of the molecules, as well as to the symmetry of hydrogen-bonded motifs, and the role of the most directional hydrogen bond in raising the probability of obtaining centrosymmetric crystal structures is investigated. The work was performed by considering nine new X-ray crystal structures and 204 analogous structures retrieved from the Cambridge Structural Database.
Keywords
, phosphoric triamide; X, ray diffraction; neutron normalization; symmetry; Cambridge Structural Database; lone electron pair.
@article{paperid:1085058,
author = {Taherzadeh, Maryam and Pourayoubi, Mehrdad and Vahdani Alviri, Banafsheh and Shoghpour Bayraq, Samad and Ariani, Maral and Marek Necas and Michal Dusek and Vaclav Eigner and Hadi Amiri Rudbari and Giuseppe Bruno and Teresa Mancilla Percino and Marco A. Leyva-Ramirez and Krishnan Damodaran},
title = {Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
year = {2021},
volume = {77},
number = {3},
month = {June},
issn = {2052-5206},
pages = {384--396},
numpages = {12},
keywords = {phosphoric triamide; X-ray diffraction; neutron normalization; symmetry; Cambridge Structural Database; lone electron pair.},
}
%0 Journal Article
%T Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability
%A Taherzadeh, Maryam
%A Pourayoubi, Mehrdad
%A Vahdani Alviri, Banafsheh
%A Shoghpour Bayraq, Samad
%A Ariani, Maral
%A Marek Necas
%A Michal Dusek
%A Vaclav Eigner
%A Hadi Amiri Rudbari
%A Giuseppe Bruno
%A Teresa Mancilla Percino
%A Marco A. Leyva-Ramirez
%A Krishnan Damodaran
%J Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
%@ 2052-5206
%D 2021
