Single crystal X-Ray structure determination and vibrational spectroscopy of 2-aminopyrimidinium hydrogen trioxofluorophosphate and bis(2-aminopyrimidinium) trioxofluorophosphate
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00642484" target="_blank" >RIV/68378271:_____/25:00642484 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/25:10506210
Result on the web
<a href="https://hdl.handle.net/11104/0372600" target="_blank" >https://hdl.handle.net/11104/0372600</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/cryst15110952" target="_blank" >10.3390/cryst15110952</a>
Alternative languages
Result language
angličtina
Original language name
Single crystal X-Ray structure determination and vibrational spectroscopy of 2-aminopyrimidinium hydrogen trioxofluorophosphate and bis(2-aminopyrimidinium) trioxofluorophosphate
Original language description
Two single-crystal X-ray structure determinations of 2-aminopyrimidinium hydrogen tri oxofluorophosphate, (C4H6N3)+·(HFO3P)−, (I), and bis(2-aminopyrimidinium) trioxofluorophosphate, 2(C4H6N3)+·(FO3P)2−, (II), as well as their vibration spectra (FTIR on powder samples and the Raman spectra on unoriented single crystals) with a detailed assignment of vibrational modes are reported. The structure (I) consists of one independent 2-aminopyrimidinium cation and one hydrogen trioxofluorophosphate anion, while (II) consists of two symmetry independent 2-aminopyrimidinium cations and one trioxofluorophosphate anion. In (I), there is an O-H···O hydrogen bond of a moderate strength. A pair of these hydrogen bonds is situated about the symmetry centre and involved in the graph set motif R22(8). There are also N-H···O hydrogen bonds of a moderate strength, which are present in both structures while being involved in the graph set motifs R22(8), too. In addition, the N-H···O hydrogen bonds form R34(10) graph set motifs in (II). The latter motifs form ribbons which propagate parallel to the unit-cell axis a. In both structures, there are present π···π-electron ring interactions into which the primary amine groups are involved. In both structures, there are also present weak C-H···N hydrogen bonds with participation of the non-protonated ring N-atoms. The fluorine participates in the C-H···F hydrogen bonds in both title structures. The P-F distances are normal in both anions. The structure (I) differs from the known structure of 2-aminopyrimidinium hydrogen phosphite, the compositional isomer, though the main hydrogen bonds show similar geometry in both structures. The crystal of (I) was twinned.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10401 - Organic chemistry
Result continuities
Project
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Crystals
ISSN
2073-4352
e-ISSN
2073-4352
Volume of the periodical
15
Issue of the periodical within the volume
11
Country of publishing house
CH - SWITZERLAND
Number of pages
17
Pages from-to
952
UT code for WoS article
001623598700001
EID of the result in the Scopus database
2-s2.0-105022974866