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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216224:14310/21:00122973

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

ISSN

2052-5206

e-ISSN

2052-5206

Svazek periodika

77

Číslo periodika v rámci svazku

June

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

384-396

Kód UT WoS článku

000661270800012

EID výsledku v databázi Scopus

2-s2.0-85107695576