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

J 2021

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, Mehrdad POURAYOUBI, Banafsheh Vahdani ALVIRI, Samad Shoghpour BAYRAQ, Maral ARIANI et. al.

Základní údaje

Originální název

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

Autoři

TAHERZADEH, Maryam, Mehrdad POURAYOUBI (garant), Banafsheh Vahdani ALVIRI, Samad Shoghpour BAYRAQ, Maral ARIANI, Marek NEČAS (203 Česká republika, domácí), Michal DUŠEK, Václav EIGNER, Hadi Amiri RUDBARI, Giuseppe BRUNO, Teresa Mancilla PERCINO, Marco A. LEYVA-RAMÍREZ a Krishnan DAMODARAN

Vydání

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, International Union of Crystallography, 2021, 2052-5206

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10406 Analytical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.684

Kód RIV

RIV/00216224:14310/21:00122973

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1107/S2052520621003371

UT WoS

000661270800012

Klíčová slova anglicky

phosphoric triamide; X-ray diffraction; neutron normalization; symmetry; Cambridge Structural Database; lone electron pair

Štítky

CF SAXS, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 24. 11. 2021 15:30, Mgr. Marie Šípková, DiS.

Anotace

V originále

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.

Návaznosti

LM2018127, projekt VaV

Název: Česká infrastruktura pro integrativní strukturní biologii (Akronym: CIISB)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Czech Infrastructure for Integrative Structural Biology

Citovat

TAHERZADEH, Maryam, Mehrdad POURAYOUBI, Banafsheh Vahdani ALVIRI, Samad Shoghpour BAYRAQ, Maral ARIANI, Marek NEČAS, Michal DUŠEK, Václav EIGNER, Hadi Amiri RUDBARI, Giuseppe BRUNO, Teresa Mancilla PERCINO, Marco A. LEYVA-RAMÍREZ a Krishnan DAMODARAN. 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. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. International Union of Crystallography, 2021, roč. 77, č. 3, s. 384-396. ISSN 2052-5206. Dostupné z: https://dx.doi.org/10.1107/S2052520621003371.

@article{1804948,
   author = {Taherzadeh, Maryam and Pourayoubi, Mehrdad and Alviri, Banafsheh Vahdani and Bayraq, Samad Shoghpour and Ariani, Maral and Nečas, Marek and Dušek, Michal and Eigner, Václav and Rudbari, Hadi Amiri and Bruno, Giuseppe and Percino, Teresa Mancilla and LeyvaandRamírez, Marco A. and Damodaran, Krishnan},
   article_number = {3},
   doi = {http://dx.doi.org/10.1107/S2052520621003371},
   keywords = {phosphoric triamide; X-ray diffraction; neutron normalization; symmetry; Cambridge Structural Database; lone electron pair},
   language = {eng},
   issn = {2052-5206},
   journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
   title = {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},
   url = {https://doi.org/10.1107/S2052520621003371},
   volume = {77},
   year = {2021}
}

TY  - JOUR
ID  - 1804948
AU  - 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
PY  - 2021
TI  - 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
JF  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
VL  - 77
IS  - 3
SP  - 384-396
EP  - 384-396
PB  - International Union of Crystallography
SN  - 20525206
KW  - phosphoric triamide
KW  - X-ray diffraction
KW  - neutron normalization
KW  - symmetry
KW  - Cambridge Structural Database
KW  - lone electron pair
UR  - https://doi.org/10.1107/S2052520621003371
N2  - 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.
ER  -

TAHERZADEH, Maryam, Mehrdad POURAYOUBI, Banafsheh Vahdani ALVIRI, Samad Shoghpour BAYRAQ, Maral ARIANI, Marek NEČAS, Michal DUŠEK, Václav EIGNER, Hadi Amiri RUDBARI, Giuseppe BRUNO, Teresa Mancilla PERCINO, Marco A. LEYVA-RAMÍREZ a Krishnan DAMODARAN. 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. \textit{Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials}. International Union of Crystallography, 2021, roč.~77, č.~3, s.~384-396. ISSN~2052-5206. Dostupné z: https://dx.doi.org/10.1107/S2052520621003371.

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