An official website of the United States government
The asymmetric unit in the title salt, (C8H20N)2[SnCl4(C7H4Cl2F3)2], features a di-isobutylammonium cation in a general position and a diorganotin tetrachloride dianion,i.e. tetrachloridobis(3-trifuoromethylphenyl)stannate(IV), located on a centre of inversion; the SnIVatom is octahedrally coordinated. In the crystal, charge-assisted N+—H...Cl hydrogen bonds along with C—H...F contacts occur within supramolecular layers that interdigitate along thea-axis direction.
more »
« less
This content will become publicly available on November 1, 2025
Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates
2,4,6-Triaminopyrimidine is an interesting and challenging molecule due to the presence of multiple hydrogen-bond donors and acceptors. Its noncovalent interactions with a variety of carboxylic acids provide several supramolecular aggregates with frequently occurring molecular synthons. The present work focuses on the supramolecular interactions of 2,4,6-triaminopyrimidinium 3-(indol-3-yl)propionate–3-(indol-3-yl)propionic acid (1/1), C4H8N5+·C11H10NO2−·C11H11NO2, (I), 2,4,6-triaminopyrimidinium 2-(indol-3-yl)acetate, C4H8N5+·C10H8NO2−, (II), 2,4,6-triaminopyrimidinium 5-bromothiophene-2-carboxylate, C4H8N5+·C5H2BrO2S−, (III), and 2,4,6-triaminopyrimidinium 5-chlorothiophene-2-carboxylate, C4H8N5+·C5H2ClO2S−, (IV). All four salts exhibit robust homomeric and heteromericR22(8) ring motifs. Salts (I) and (II) develop sextuple [in (I)] and quadruple [in (I) and (II)] hydrogen-bonded arrays through fused-ring motifs. Salt (II) exhibits a rosette-like architecture. Salt (IV) is isostructural and isomorphous with salt (III), exhibiting an identical crystal structure with a different composition and an identical supramolecular architecture. In salts (III) and (IV), a linear hetero-tetrameric motif is formed and, in addition, both salts exhibit halogen–π interactions which enhance the crystal stability. All four salts develop a supramolecular hydrogen-bonded pattern facilitated by several N—H...O and N—H...N hydrogen bonds with multiple furcated donors and acceptors.
more »
« less
- Award ID(s):
- 2117502
- PAR ID:
- 10569817
- Publisher / Repository:
- International Union of Crystallography
- Date Published:
- Journal Name:
- Acta Crystallographica Section C Structural Chemistry
- Volume:
- 80
- Issue:
- 11
- ISSN:
- 2053-2296
- Page Range / eLocation ID:
- 734 to 741
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
The title thiazole orange derivative, bearing an alkene substituent, crystallized as a monohydrate of its iodide salt, namely, (Z)-1-(hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate, C24H25N2S+·I−·H2O. The packing features aromatic π-stacking and van der Waals interactions. The water molecule of crystallization interacts with the cation and anionviaO—H...N and O—H...I hydrogen bonds, respectively.more » « less
-
null (Ed.)The crystal structures of three bridged bimetallic molecular compounds, namely, triaqua-2κ 3 O -μ-fluorido-pentafluorido-1κ 5 F -(1,10-phenanthroline-2κ 2 N , N ′)copper(II)titanium(IV) monohydrate, [Cu(TiF 6 )(phen)(H 2 O) 3 ]·H 2 O (phen is 1,10-phenanthroline, C 12 H 8 N 2 ), (I), triaqua-2κ 3 O -μ-fluorido-pentafluorido-1κ 5 F -(1,10-phenanthroline-2κ 2 N , N ′)copper(II)zirconium(IV) monohydrate, [Cu(ZrF 6 )(phen)(H 2 O) 3 ]·H 2 O, (II), and triaqua-2κ 3 O -μ-fluorido-pentafluorido-1κ 5 F -(1,10-phenanthroline-2κ 2 N , N ′)copper(II)hafnium(IV) monohydrate, [Cu(HfF 6 )(phen)(H 2 O) 3 ]·H 2 O, (III), and one molecular salt, bis[diaquafluorido(1,10-phenanthroline-κ 2 N , N ′)copper(II)] hexafluoridohafnate(IV) dihydrate, [CuF(phen)(H 2 O) 2 ] 2 [HfF 6 ]·2H 2 O, (IV), are reported. The bridged bimetallic compounds adopt Λ-shaped configurations, with the octahedrally coordinated copper(II) center linked to the fluorinated early transition metal via a fluoride linkage. The extended structures of these Λ-shaped compounds are organized through both intra- and intermolecular hydrogen bonds and intermolecular π–π stacking. The salt compound [Cu(phen)(H 2 O) 2 F] 2 [HfF 6 ]·H 2 O displays an isolated square-pyramidal Cu(phen)(H 2 O) 2 F + complex linked to other cationic complexes and isolated HfF 6 2− anions through intermolecular hydrogen-bonding interactions.more » « less
-
Abstract 2,6‐Bis(pyrrol‐2‐yl)pyridines are important building blocks for supramolecular assemblies and photoluminescent main group and transition metal compounds. Sterically encumbered 2,6‐bis(5‐(2,4,6‐trimethylphenyl)‐3‐phenyl‐1H‐pyrrol‐2‐yl)pyridine, H2MesPDPPh, can adopt monomeric and dimeric structures in the solid state and in solution, controlled by competing inter‐ and intramolecular hydrogen bonds. Deprotonation in the presence of lithium cations provides Li2MesPDPPh, which can be isolated in monomeric and dimeric forms depending on solvent polarity. Protonation of H2MesPDPPhdisrupts intramolecular hydrogen bonding and provides the monomeric pyridinium salt [H3MesPDPPh]Cl. Independent of solvent polarity, all three derivatives exhibit intense fluorescence in solution. The absorption and emission spectra are highly sensitive to the level of protonation, which can be rationalized by the effects of (de)protonation on the HOMO and LUMO of the tricyclic π‐system.more » « less
