scholarly journals Structural, Hirshfeld Surface Analysis, Morphological Approach, and Spectroscopic Study of New Hybrid Iodobismuthate Containing Tetranuclear 0D Cluster Bi4I16·4(C6H9N2) 2(H2O)

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 397 ◽  
Author(s):  
Hela Ferjani
Keyword(s):  
Surface Analysis ◽  
Title Compound ◽  
Crystal Morphology ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Polar Groups ◽  
Morphological Approach ◽  
Tetrameric Structure ◽  
Distorted Octahedra ◽  
The Stability

The Bi4I16·4(C6H9N2) 2(H2O) compound was synthesized by slow evaporation at room temperature. It exhibits a zero-dimensional (0D) tetrameric structure, comprising [Bi4I16]4− distorted octahedra, with strong I⋯I interactions among adjacent anionic clusters. We used Hirshfeld surface analysis to discuss the strength of hydrogen bonds and to quantify the inter-contacts (two-dimensional (2D) fingerprint plots). It revealed that the hydrogen bonding interactions H⋯I (56.3%), π–π stacking (11.7%), and I⋯I interactions (5.9%) play the major role in the stability of the crystal structure. The crystal morphology was simulated using Bravais–Friedel, Donnay–Harker (BFDH) and growth morphology (GM) methods. The experimental habit of the title compound was adequately reproduced by the two models. The calculated results show that the crystal morphology of the title compound in a vacuum is dominated by five facets: (020), (011), (110), (10−1), and (11−1). The (020) facet is the largest among all the facets calculated. Projection of the facet showed that there are a few polar groups on the (020) facet. In the 50–400 and 400–4000 cm−1 frequency regions, we measured the Raman and infrared spectra, respectively, of the title compound, and we assigned the observed vibration modes.

An insight into the synthesis, crystal structure, geometrical modelling of crystal morphology, Hirshfeld surface analysis and characterization ofN-(4-methylbenzyl)benzamide single crystals

2017 ◽  
Vol 50 (5) ◽  
pp. 1498-1511 ◽  
Author(s):  
Sahil Goel ◽  
Harsh Yadav ◽  
Nidhi Sinha ◽  
Budhendra Singh ◽  
Igor Bdikin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Molecular Orbital ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Morphology ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Orbital Energy ◽  
Solution Technique

A versatile approach for the synthesis ofN-(4-methylbenzyl)benzamide, C15H15NO, using CuI as catalyst has been reported. Single crystals of the synthesized compound were grown using the slow evaporation solution technique. The crystal structure of theN-(4-methylbenzyl)benzamide crystals has been determined by single-crystal X-ray diffraction. The compound crystallizes in an orthorhombic lattice, noncentrosymmetric space groupPna21. The crystal structure is stabilized by intermolecular N—H...O hydrogen bonds and weak C—H...π interactions to form layers parallel to theaaxis. A user-friendly approach based on centre of mass propagation vector theory was used to predict the crystal morphology. The framework developed here utilizes the concept of intermolecular bond strength to discern the crystal morphology. Fourier transform IR, NMR and high-resolution mass spectrometry analytical techniques were used for the identification of functional groups and confirmation of the structure of the title compound. All of the intermolecular interactions present in the crystal structure, including the C—H...π, C—H...O and N—H...O interactions, were investigated and confirmed by molecular Hirshfeld surface analysis. From linear optical spectroscopy, the transmittance, optical band gap and UV cutoff wavelength were determined. The photoluminescence emission spectrum was recorded for a grown crystal. Dielectric measurements were performed at room temperature for various frequencies. The mechanical strength of the (001) plane of the title compound was measured using the Vickers micro-hardness technique. A piezo-coefficient of 15 pC N−1was found along the (001) plane of the title crystals. The thermal stability and melting point were also investigated. In addition, density functional theory simulations were used to calculate the optimized molecular geometry and the UV–vis spectrum, and to determine the highest occupied molecular orbital/lowest unoccupied molecular orbital energy gap. The results show thatN-(4-methylbenzyl)benzamide is a potential candidate for multifunctional optical and piezoelectric crystals.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
C. John McAdam ◽  
Jim Simpson
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axis Direction ◽  
Alkane Chain

The racemic title compound, [Fe(C5H5)(C16H27O2)], comprises an α,ω-diol-substituted undecyl chain with a ferrocenyl substituent at at one terminus. The alkane chain is inclined to the substituted ring of the ferrocene grouping by 84.22 (13)°. The ferrocene rings are almost eclipsed and parallel. The crystal structure features O—H...O and C—H...O hydrogen bonds and C—H...π contacts that stack the molecules along the c-axis direction. A Hirshfeld surface analysis reveals that H...H interactions (83.2%) dominate the surface contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

2019 ◽  
Vol 75 (2) ◽  
pp. 237-241 ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Gulnar T. Suleymanova ◽  
Khanim N. Bagirova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Ring Form ◽  
Compound C

In the title compound, C14H8Cl2FN3O2, the 4-fluorophenyl ring and the nitro-substituted benzene ring form a dihedral angle of 63.29 (8)°. In the crystal, molecules are linked by C—H...O hydrogen bonds into chains running parallel to the c axis. The crystal packing is further stabilized by C—Cl...π, C—F...π and N—O...π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...O/O...H (15.5%), H...H (15.3%), Cl...H/H...Cl (13.8%), C...H/H...C (9.5%) and F...H/H...F (8.2%) interactions.

scholarly journals Structure and Hirshfeld surface analysis of the salt N,N,N-trimethyl-1-(4-vinylphenyl)methanaminium 4-vinylbenzenesulfonate

2019 ◽  
Vol 75 (7) ◽  
pp. 946-950 ◽  
Author(s):  
C. John McAdam ◽  
Lyall R. Hanton ◽  
Stephen C. Moratti ◽  
Jim Simpson ◽  
Ravindra N. Wickramasinhage
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Ring Plane ◽  
The Individual ◽  
Vinyl Group

In the title compound, the asymmetric unit comprises an N,N,N-trimethyl-1-(4-vinylphenyl)methanaminium cation and a 4-vinylbenzenesulfonate anion, C12H18N+·C8H7O3S−. The salt has a polymerizable vinyl group attached to both the cation and the anion. The methanaminium and vinyl substituents on the benzene ring of the cation subtend angles of 86.6 (3) and 10.5 (9)° to the ring plane, while the anion is planar excluding the sulfonate O atoms. The vinyl substituent on the benzene ring of the cation is disordered over two sites with a refined occupancy ratio of 0.542 (11):0.458 (11). In the crystal, C—H...O hydrogen bonds dominate the packing and combine with a C—H...π(ring) contact to stack the cations and anions along the a-axis direction. Hirshfeld surface analysis of the salt and of the individual cation and anion components is also reported.

scholarly journals Crystal structure and Hirshfeld surface analysis of tris(2,2′-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 867-871
Author(s):  
Ignacio Chi-Duran ◽  
Zouaoui Setifi ◽  
Fatima Setifi ◽  
Christian Jelsch ◽  
Bernd Morgenstern ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Racemic Mixture ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Two Dimensional

The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H...N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H...π(cation) interactions involving the CH3 group. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots.

scholarly journals (3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

2021 ◽  
Vol 77 (5) ◽  
pp. 466-472
Author(s):  
Dmitriy F. Mertsalov ◽  
Kseniia A. Alekseeva ◽  
Magrycheva S. Daria ◽  
Maxim E. Cheshigin ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Molecular Layers

The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation. In the crystal, molecule pairs generate centrosymmetric rings with R 2 2(8) motifs linked by C—H...O hydrogen bonds. These pairs of molecules form a tetrameric supramolecular motif, leading to molecular layers parallel to the (100) plane by C—H...π and C—Br...π interactions. Interlayer van der Waals and interhalogen interactions stabilize molecular packing. The F atoms of the CF3 groups of both molecules are disordered over two sets of sites with refined site occupancies of 0.60 (3)/0.40 (3) and 0.640 (15)/0.360 (15). The most important contributions to the surface contacts of both molecules are from H...H (23.8 and 22.4%), Br...H/H...Br (18.3 and 12.3%), O...H/H...O (14.3 and 9.7%) and F...H/H...F (10.4 and 19.1%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of methyl 4-[(E)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate

2018 ◽  
Vol 74 (9) ◽  
pp. 1239-1243
Author(s):  
Tanvirbanu J. Malek ◽  
Sahaj A. Gandhi ◽  
Vijay Barot ◽  
Mukesh Patel ◽  
Urmila H. Patel
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Molecular Conformation ◽  
General Structure ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrazine Derivative ◽  
Compound C ◽  
Graph Set

The title compound, C16H14BrN3O5, is a novel halogen (Br) substituted hydrazine derivative. The hydrazine derivatives were the group of compounds with the general structure, R 1 R 2C=NNH2 (Uppal et al., 2011), with the central RC=NNH2 moiety bridging two different groups on both sides. An all-trans configuration of the backbone (RC=NNH2) results in an extended molecular conformation. The dihedral angle between the 5-bromo-2-methoxyphenyl ring and the nitrophenyl ring is 4.4 (3)°. Intramolecular N—H...O interactions form S(6) graph-set motifs, while C—H...O and C—H...N interactions form S(5) graph-set motifs. Symmetry-related molecules are linked by C—H...O intermolecular interactions forming an R 2 1(10) graph-set motif. There are nearly face-to-face directional specific π–π stacking interactions between the centroids of the nitrophenyl ring and the benzene ring of the 5-bromo-2-methoxy group [centroid–centroid distance = 3.6121 (5) Å and slippage = 1.115 Å], which also contributes to the molecular packing. The Hirshfeld surface analysis was performed in order to visualize, explore and quantify the intermolecular interactions in the crystal lattice of the title compound.

scholarly journals Crystal structure and Hirshfeld surface analysis of (3S,3aR,6aS)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

2021 ◽  
Vol 77 (4) ◽  
pp. 356-359
Author(s):  
Shaaban K. Mohamed ◽  
Awad I. Said ◽  
Joel T. Mague ◽  
Talaat I. El-Emary ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Chiral Carbon

In the title compound, C33H26N4O4, the two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. The relative conformations about the three chiral carbon atoms are established. In the crystal, a combination of C—H...O and C—H...N hydrogen bonds and C—H...π(ring) interactions leads to the formation of layers parallel to the bc plane. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (44.3%), C...H/H...C (29.8%) and O...H/H...O (15.0%) contacts.

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