Publication details

Hydrogen-bond directionality and symmetry in [C(O)NH](N)(2)P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability


TAHERZADEH Maryam POURAYOUBI Mehrdad ALVIRI Banafsheh Vahdani BAYRAQ Samad Shoghpour ARIANI Maral NEČAS Marek DUŠEK Michal EIGNER Václav RUDBARI Hadi Amiri BRUNO Giuseppe PERCINO Teresa Mancilla LEYVA-RAMÍREZ Marco A. DAMODARAN Krishnan

Year of publication 2021
Type Article in Periodical
Magazine / Source Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
MU Faculty or unit

Faculty of Science

Keywords phosphoric triamide; X-ray diffraction; neutron normalization; symmetry; Cambridge Structural Database; lone electron pair
Description 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 A for the X-ray and 1.03 A 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.
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