Crystal structure, optical property and Hirshfeld surface analysis of bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV)

Abstract

A new 0D organic–inorganic hybrid material bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV), (C6H9N2)2[SnCl6], has been prepared and characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis and UV–visible spectroscopy. The structure consists of isolated [SnCl6]2− octahedral anions separated by layers of organic 1-(prop-2-en-1-yl)-1H-imidazol-3-ium cations. The 1-(prop-2-en-1-yl) fragment in the organic cation exhibits disorder over two sets of atomic sites having occupancies of 0.512 (9) and 0.488 (9). The crystal packing of the title compound is established by intermolecular N/C–H...Cl hydrogen bond and π– π stacking interactions. Hirshfeld surface analysis employing three-dimensional molecular surface contours and two-dimensional fingerprint plots has been used to analyse the intermolecular interactions present in the structure. The optical properties of the crystal were studied using UV–visible absorption spectroscopy, showing one intense band at 208 nm, which is attributed to π–π* transitions in the cations.

New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution

“…Table S1 lists some selected bond lengths and angles of this structure. These bond lengths and angles are in good agreement with those observed in similar compounds based on fluconazole cation and hexachlorostannate (IV) [ 23 , 26 , 27 , 28 , 29 ]. The (H2Fluconazole) 2+ cations interact with [SnCl 6 ] 2− anions and the water molecules through strong intermolecular O-H···O (cyan dashed lines), N-H···O (orange dashed lines) and N-H···Cl (purple dashed lines) hydrogen bonds as shown in Figure 2 a ( Table 2 ).…”

One-Dimensional Organic–Inorganic Material (C6H9N2)2BiCl5: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations

“…This configuration is due to intra-molecular hydrogen-bonding interactions C1–H1A ⋯ N1. Such a result is not similar to the known data for allylimidazolium cations in homologous compounds [ 41 , 42 ]. Indeed, in Bi 4 I 16 .4(C 6 H 9 N 2 ).…”

“…All assignments are based on the spectra of the previous study of 1-allylimidazolium cation [ 41 , 44 , 45 , 46 ]. The experimental FTIR and FT-Raman vibrational spectra are shown in Figure 9 and Figure 10 , respectively.…”

Organic–inorganic hybrid hexachloridostannate(IV) with 2-methylimidazo[1,5-a]pyridin-2-ium cation

“…Pursuing our research on hybrid halometalates incorporating substituted imidazo[1,5-a]pyridinium cations (Buvaylo et al, 2015;Vassilyeva et al, 2019;2020;, we attempted the synthesis of a hybrid tin mixed halide with 2-methylimidazo[1,5-a]pyridinium, L + , a product of the oxidative cyclocondensation between 2-pyridinecarbaldehyde (2-PCA), formaldehyde and CH 3 NH 2 . One necessary component of the reaction is acid, which is introduced as a hydrohalide adduct of the amine (Vassilyeva et al, 2020).…”

“…The structures including organic counterparts can be seen as an arrangement of alternating organic and inorganic layers supported by hydrogen bonds of the N-HÁ Á ÁCl type in the case of protonated N-containing cations. An organic-inorganic hybrid compound with the structure most similar to that of the title compound is, for example, monoclinic bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV), in space group P2 1 /n, with layers formed by isolated [SnCl 6 ] 2octahedra and (C 6 H 9 N 2 ) + organic cations, which propagate along the a-axis direction at y = 0 and y = 1/2 (Ferjani, 2020).…”