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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
Author(s) -
Taherzadeh Maryam,
Pourayoubi Mehrdad,
Vahdani Alviri Banafsheh,
Shoghpour Bayraq Samad,
Ariani Maral,
Nečas Marek,
Dušek Michal,
Eigner Václav,
Amiri Rudbari Hadi,
Bruno Giuseppe,
Mancilla Percino Teresa,
Leyva-Ramírez Marco A.,
Damodaran Krishnan
Publication year - 2021
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520621003371
Subject(s) - bond length , neutron diffraction , crystallography , hydrogen bond , molecular geometry , crystal structure , symmetry (geometry) , neutron , crystal (programming language) , molecule , x ray crystallography , chemistry , diffraction , materials science , physics , geometry , mathematics , nuclear physics , optics , organic chemistry , computer science , programming language
For [C(O)NH](N) 2 P(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.