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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00543178" target="_blank" >RIV/68378271:_____/21:00543178 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/21:00122973

Result on the web

<a href="https://doi.org/10.1107/S2052520621003371" target="_blank" >https://doi.org/10.1107/S2052520621003371</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1107/S2052520621003371" target="_blank" >10.1107/S2052520621003371</a>

Result language

angličtina

Original language name

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

Original language 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 motif s, and the role of the most directional hydrogen bond in raising the probability of obtaining centrosymmetric crystal structures is investigated.n

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

ISSN

2052-5206

e-ISSN

2052-5206

Volume of the periodical

77

Issue of the periodical within the volume

June

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

384-396

UT code for WoS article

000661270800012

EID of the result in the Scopus database

2-s2.0-85107695576