Journal of Chemical Crystallography最新文献

{"title":"Synthesis, Crystal Structure, and Catalytic Activity of Tricarbonyl Iron Complex Bearing N,N′-bis(2,4,6-trimethylphenyl)ethane−1,2-diimine","authors":"Masumi Itazaki,&nbsp;Toshiyuki Moriuchi,&nbsp;Hiroshi Nakazawa","doi":"10.1007/s10870-026-01117-1","DOIUrl":"10.1007/s10870-026-01117-1","url":null,"abstract":"<div><p>A tricarbonyliron(0) complex bearing a sterically demanding α-diimine ligand, [Fe(CO)₃(L)] (<b>1</b>) (L = <i>N,N</i>′-bis(2,4,6-trimethylphenyl)ethane-1,2-diimine), was synthesized by the reaction of Fe₂(CO)₉ with L and isolated in 45% yield. Complex <b>1</b> was characterized by NMR and IR spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The crystallographic study revealed that <b>1</b> crystallizes in the monoclinic space group <i>P</i>2₁/<i>c</i> and adopts a five-coordinate geometry close to square pyramidal with a τ₅ value of 0.10. The Fe−N bond lengths [1.9185(13) and 1.9285(13) Å] and N−Fe−N bite angle [80.21(5)°] are comparable to those reported for related tricarbonyliron(0) diimine complexes. The structural parameters of the coordinated diimine ligand suggest that it acts as a radical anion rather than as a neutral ligand. In the crystal, no significant hydrogen-bonding or π-stacking interactions are observed, and the crystal packing is maintained mainly through weak intermolecular contacts. The catalytic behavior of <b>1</b> toward olefin hydrosilylation was also examined. While no catalytic activity was observed under thermal conditions, photo-irradiation of a mixture of 1-hexene and phenylsilane in the presence of <b>1</b> afforded the corresponding hydrosilylation product, (1-hexyl)phenylsilane, in 83% NMR yield.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>A tricarbonyl iron complex containing a bidentate diimine ligand has been isolated and structurally characterized from the reaction of Fe₂(CO)₉ with <i>N,N</i>′-bis(2,4,6-trimethylphenyl)ethane-1,2-diimine (L)</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148985380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Schiff Base-Sulfonamide Ligand and its Metal Complexes: Synthesis, Structural Characterization, Single-Crystal X-Ray Analysis, and Antioxidant Activity","authors":"Bouchra Es-Sounni,&nbsp;Ayoub Ouaddi,&nbsp;Noureddine Mazoir,&nbsp;Ahmed Benharref,&nbsp;Rabiaa Fdil,&nbsp;Adelkrim Mouzdahir,&nbsp;Mohammed Fahim,&nbsp;Jean-Claude Daran,&nbsp;Mohamed El Yazidi,&nbsp;Mohamed Bakhouch","doi":"10.1007/s10870-026-01114-4","DOIUrl":"10.1007/s10870-026-01114-4","url":null,"abstract":"<div><p>In this study, we report the synthesis and characterization of a Schiff base ligand bearing a sulfonamide moiety, along with its copper(II) and nickel(II) complexes. The structures of the synthesized compounds were elucidated using ATR-IR, UV–Vis, and NMR spectroscopy, and further confirmed by single-crystal X-ray diffraction analysis. The crystallographic analysis revealed that the nickel(II) complex, [Ni(HL)₂], is mononuclear and adopts a square planar geometry, with two bidentate ligands coordinated to the metal center; its crystal structure has already been published at room temperature. In contrast, the copper(II) complex, [Cu(L)₂(H₂O)₂], is built up by two identical units linked through O−H···O hydrogen interaction involving the solvate water molecules; each Cu²⁺ ion exhibits a distorted square planar geometry with the ligand acting as tridentate through N and O atoms, the fourth site is occupied by water molecules. The antioxidant activity of the ligand and its metal complexes was evaluated through three complementary assays: 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging, Ferricyanide reducing antioxidant power (FRAP), and total antioxidant capacity (TAC). The results demonstrate a notable improvement in antioxidant activity upon complexation. The binuclear Cu(II) complex exhibited the highest antioxidant performance across all assays, in some cases matching or even exceeding that of ascorbic acid. These findings underscore the role of metal coordination, particularly with copper, in enhancing the antioxidant potential of Schiff base ligand-based sulfonamides.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Crystal Structure, Unusual Non-covalent Interaction, and Hirshfeld Surface of 2-(2,2,3,3,3-Pentafluoropropoxy) Ethylammonium Iodide Salt","authors":"Yashwanth Gowda,&nbsp;Norman Lu,&nbsp;Yi-De Chen,&nbsp;You-Ning Zheng,&nbsp;Chiao-Fan Chiu,&nbsp;Chia-Rui Shen,&nbsp;Peng Zhang","doi":"10.1007/s10870-026-01113-5","DOIUrl":"10.1007/s10870-026-01113-5","url":null,"abstract":"<div><p>The crystal structure of 2-(2,2,3,3,3-pentafluoropropoxy) ethylammonium iodide (5F-EA-HI) was determined by using single-crystal X-ray diffraction at 100 K. The compound crystallized in the orthorhombic space group <i>Pccn</i> with unit-cell parameters a = 23.911(7) Å, b = 8.880(2) Å, c = 9.451(2) Å, and V = 2006.740(9) ų (Z = 8). Its cation, 5F-EAH⁺, adopts an extended conformation in which the pentafluoropropoxy tail is directed away from the ammonium head group, stabilized by a weak intramolecular non-classical C–H···F and an intramolecular classical N–H···O hydrogen bonding. The iodide anion serves as the principal supramolecular acceptor, forming three charge-assisted N–H···I classical hydrogen bondings that assemble the molecules into dimers and rhombic cyclic motifs. In addition, short intermolecular C–F···F–C interactions between neighbouring fluorinated tails generate both Type I and Type II halogen bond geometries, linking adjacent molecules into closed cyclic tetrameric assemblies. Hirshfeld surface analysis quantitatively confirms these intermolecular interactions with percentage contributions. A space-filling analysis of the crystal packing revealed the clear spatial segregation of fluorous, organic and inorganic (iodide-rich) phases, which are usually observed in fluorinated halide perovskites, but not in the organic spacer. These findings demonstrate how weak non-covalent interactions cooperate to direct the solid-state organization of a highly fluorinated ethylammonium salt and suggest that 5F-EA-HI may serve as a structurally well-defined model spacer for the design of moisture-resistant and thermally stable 2D halide perovskites.</p><h3>Graphical Abstract</h3><p>The 5F-EA-HI salt exhibits, in the solid state, a rich network of non-covalent interactions which include classical N–H···I and N–H···O hydrogen bonds (HBs), a non-classical C–H···F HB, a tetrel bond (TB), and Type I &amp; Type II C–F···F–C halogen bonds (XBs).</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, Hirshfeld Surface and Spectral Analyses of (E)-1,5-dimethyl-4-((4-(octyloxy)benzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one","authors":"R. Kumaravel,&nbsp;A. Subashini,&nbsp;Vaclav Eigner,&nbsp;Michal Dusek,&nbsp;K. Ramamurthi","doi":"10.1007/s10870-026-01112-6","DOIUrl":"10.1007/s10870-026-01112-6","url":null,"abstract":"<div><p>A new Schiff base compound, (E)-1,5-dimethyl-4-((4-(octyloxy)benzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one (I), derived from 4-aminoantipyrine and 4-octyloxybenzaldehyde was synthesized and structurally characterized using single-crystal X-ray diffraction, Hirshfeld surface analysis, NMR and FTIR spectral analyses. The compound crystallizes in the monoclinic space group P2₁/n and adopts an E configuration about the imine (C = N) bond. Hirshfeld surface analysis was employed to investigate interatomic interactions in the crystal packing, reveals that H^…H interactions dominate the crystal stabilization, followed by other major interactions like C^…H/H^…C and O^…H/H^…O contacts. NMR and FTIR spectral analyses confirm the formation of the synthesized Schiff base compound (I). Thermal behaviour was investigated and the melting point of the material is found to be 103 °C.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148751273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Yttrium-Sodium-Manganese(III) 12-Metallacrown-4 Molecules with Variation of the Bridging Carboxylate Anions","authors":"Jordan R. Travis,&nbsp;Matthias Zeller,&nbsp;Curtis M. Zaleski","doi":"10.1007/s10870-026-01106-4","DOIUrl":"10.1007/s10870-026-01106-4","url":null,"abstract":"<div><p>The X-ray single crystal structures of two heterotrimetallic 12-metallacrown-4 complexes are presented: Y^IIINa(ben)₄[12-MC_{Mn(III)N(shi)}-4](H₂O)₄·4DMF·0.88H₂O,<b> 1</b>, and Y^IIINa(2-OHben)₄[12-MC_{Mn(III)N(shi)}-4](H₂O)_3.47(DMF)_0.76·3.77DMF, <b>2</b>, where shi³⁻ is salicylhydroximate, MC is metallacrown, ben is benzoate, 2-OHben is 2-hydroxybenzoate, and DMF is <i>N,N</i>-dimethylformamide. In both compounds the metallacrown framework is constructed by four ring Mn^III ions and four shi³⁻ ligands. The ring Mn^III ions have a tetragonally distorted octahedral geometry due to the presence of a Jahn–Teller axis along the <i>z</i>-direction of the coordination. The central cavity of the MC captures a Y^III ion on the convex side of the cavity and a sodium ion on the concave side. In both <b>1</b> and <b>2</b>, the Y^III ion is eight-coordinate with a distorted square antiprism geometry. The Y^III ion in each structure is also connected to the ring Mn^III ions by four carboxylate anions, benzoate (<b>1</b>) or 2-hydroxybenzoate (<b>2</b>). The sodium ion of <b>1</b> is eight-coordinate with a severely distorted geometry that can best be described as a biaugmented trigonal prism. For <b>2</b> the sodium ion is mainly eight-coordinate, but a partially occupied water molecule occasionally gives the sodium ion a coordination number of nine. The eight-coordinate geometry is again a severely distorted biaugmented trigonal prism, and the nine-coordinate geometry can be described as either spherical capped square antiprism or muffin. A comparison of the structural features of <b>1</b> and <b>2</b> reveal that the identity of the carboxylate does not significantly alter the structural parameters of the 12-MC-4 framework. For instance, the MC cavity radius of <b>1</b> is 0.54 Å and that of <b>2</b> is 0.55 Å, and the average cross cavity Mn^III-Mn^III distance of <b>1</b> is 6.51 Å and that of <b>2</b> is 6.49 Å. Thus, <b>1</b> and <b>2</b> demonstrate the ability to alter the metallacrown without drastically changing the core structure, which could lead to the fine-tuning of molecular properties.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148751376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Crystal Structure, Hirshfeld Surface Analysis and Quantitative Steric Analysis of the Dibromido(η6-p-cymene) (Triphenylphosphine) Ruthenium(II) Complex","authors":"Majiba F. Misakabu,&nbsp;Hadley S. Clayton","doi":"10.1007/s10870-026-01111-7","DOIUrl":"10.1007/s10870-026-01111-7","url":null,"abstract":"<div><p>The title complex, [(η^<i>6</i><i>-p</i>-cymene)RuBr₂(PPh₃)] crystallised in the monoclinic space group <i>P 2</i>_<i>1</i><i>/n</i>, with unit cell parameters a <i>=</i> 15.5487 (11) Å, <i>b</i> = 9.2286 (7) Å, <i>c =</i> 35.460 (3) Å, <i>α =</i> 90 °, <i>β</i> = 96.048(2) °, <i>γ = 90</i> °, <i>V</i> = 5059.9 (6) ų and <i>Z = 8</i>. The bulky PPh₃ ligand exerts moderate steric effect on the metal centre, as reflected by a calculated buried volume of 26.5%, a solid angle 122.6° and an exact cone angle 147.89°.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01111-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148751368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Structural Elucidation and DFT Studies of Novel Coumarin Derivative with Docking, ADMET Analysis and Antibacterial Activities","authors":"Kishore N. Gujjar,&nbsp;K. N. Chethan Prathap,&nbsp;D. Hema,&nbsp;A. H. Udaya Kumar,&nbsp;N. K. Lokanath,&nbsp;K. Vinaya,&nbsp;S. A. Narasimha,&nbsp;Hanumanthappa Makari","doi":"10.1007/s10870-026-01108-2","DOIUrl":"10.1007/s10870-026-01108-2","url":null,"abstract":"<div><p>In this present study, we have synthesised 7-amino-4-(trifluoromethyl)-2H-chromene-2-one benzamide, and the characterization of the new coumarin derivative was carried out using FTIR, ¹H NMR, and ¹³C NMR spectroscopy. The single-crystal X-ray study showed that the molecule crystallizes in the monoclinic crystal system with the space group <i>P</i>2₁/<i>c</i>. Hirshfeld surface analysis and interaction energies calculations indicate that the intermolecular C–H···O and N–H···O hydrogen bonds play a role in stabilizing the crystal packing through R₂¹(6) and R₂¹(7) supramolecular synthons, various electronic properties were evaluated. The density functional theory (B3LYP/6-311+G(d,p)) calculation confirmed an excellent correspondence between the optimized geometry and the crystal structure. Further the optimised structure eclctronic properties via frontier molecular orbital analysis. The results of NBO and QTAIM studies shows the presence of charge transfer and hydrogen bonding interactions. The docking study with respect to the protein 1AE1 proved high binding affinity of 9.9 kcal mol⁻¹. The predictions for ADMET properties demonstrated good oral bioavailability, and the in vitro antibacterial tests showed considerable biological activity against Gram-positive and Gram-negative bacteria.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148628396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The First Silver Lead Borate, AgPb[B5O9]","authors":"V. E. Kireev,&nbsp;D. O. Charkin,&nbsp;Yu. O. Kopylova,&nbsp;A. N. Gosteva,&nbsp;M. Yu. Arsentʹev,&nbsp;A. A. Kompanchenko,&nbsp;M. G. Krzhizhanovskaya,&nbsp;S. N. Volkov,&nbsp;S. M. Aksenov","doi":"10.1007/s10870-026-01110-8","DOIUrl":"10.1007/s10870-026-01110-8","url":null,"abstract":"<div><p>A new silver lead pentaborate, AgPb[B₅O₉] (<b>1</b>), was synthesized by solid-state reaction. The new compound crystallizes in the monoclinic system, space group <i>P</i>2₁/<i>c</i>, <i>a</i> = 6.5781(2) Å; <i>b</i> = 12.8609(3) Å, <i>c</i> = 8.6512(2) Å, <i>β</i> = 104.953(2)°. <b>1</b> is the first silver-containing representative of the <i>A</i>⁺<i>B</i>²⁺[B₅O₉] layered pentaborate family (<i>A</i> = Na, K, Ag; <i>B</i> = Ca, Sr, Ba, Pb). Its crystal structure is comprised of borate polyanion layers parallel to (010) with the topology 5:∞2[(5:3Δ + 2T)] which in turn are composed of corner-sharing pentaborate B₅O₁₁ groups, 5B : 3Δ2□:&lt;2Δ□&gt;–&lt;Δ2□&gt;, formed by two BO₄ tetrahedra and three BO₃ triangles. <b>1</b> is characterized by differential scanning calorimetry, single-crystal and high-temperature powder X-ray diffraction, infrared spectroscopy, and density functional theory calculations. Its thermal expansion of anisotropic (<i>α</i>₁₁ = 5.8, <i>α</i>₂₂ = 29.1, <i>α</i>₃₃ = 11.3 × 10^− 6 °C⁻¹), due to the layered nature of the crystal structure. According to DFT calculations, AgPb[B₅O₉] is a wide-bandgap (3.51 eV) semiconductor. Structural relationships to other members of the <i>A</i>⁺<i>B</i>²⁺[B₅O₉] family, <i>A</i> = Na, K; <i>B</i> = Ca, Sr, Ba, Pb, are discussed.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Crystal structure of AgPbB₅O₉</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614940","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and DFT Investigation of Solvent-Dependent Spectral Behavior in p-Nitroaniline Single Crystals","authors":"Vani Panneer,&nbsp;Saranraj Arumugam,&nbsp;Manivannan Moorthy,&nbsp;Sahaya Jude Dhas Sathiyadhas,&nbsp;Martin Britto Dhas Sathiyadhas,&nbsp;Anucha Watcharapasorn","doi":"10.1007/s10870-026-01105-5","DOIUrl":"10.1007/s10870-026-01105-5","url":null,"abstract":"<div><p>A unidirectional single crystal of p-Nitroaniline (PNA), an organic nonlinear optical (NLO) material, was successfully grown using the Sankaranarayanan–Ramasamy (SR) method. The as-grown crystal exhibits good transparency and a well-defined morphology, as seen in the photographic image. The molecular structure of PNA was modeled and analyzed to understand its electronic and vibrational characteristics. Crystallinity and phase purity were confirmed through Powder X-ray Diffraction (PXRD) analysis, with sharp reflections observed notably along the (0 1 2) plane. Fourier-transform infrared (FTIR) spectroscopy was employed to identify the functional groups present in the crystal, and theoretical factor group analysis based on quantum computational methods was used to correlate the observed vibrational modes. Solvatochromic behavior was explored using UV–Visible absorption spectroscopy in various solvents, revealing significant shifts in absorption maxima depending on solvent polarity, highlighting strong solute–solvent interactions. Etching studies were carried out using different solvents and time intervals to study the surface morphology and crystal growth features. These combined studies confirm the structural integrity, optical quality, and surface properties of PNA, emphasizing its potential for photonic and optoelectronic applications.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Single-Crystal X-ray Diffraction Study of 1:2 Inclusion Complexes of [2]Biphenyl-Extended Pillar[6]arene with Dichloromethane, 3,5-Lutidine and Ethyl Acetate","authors":"Mickey Vinodh,&nbsp;Randa Abd Almoaeen,&nbsp;Fatemeh H. Alipour,&nbsp;Talal F. Al-Azemi","doi":"10.1007/s10870-026-01109-1","DOIUrl":"10.1007/s10870-026-01109-1","url":null,"abstract":"<div><p>Single-crystal X-ray diffraction analysis was employed to investigate the inclusion behavior of [2]biphenyl-extended pillar[6]arene (<b>BP8</b>) in the presence of dichloromethane (DCM), 3,5-lutidine (Lut), and ethyl acetate (EtOAc). In all cases, <b>BP8</b> forms 1:2 host–guest inclusion complexes, namely <b>BP8.2DCM</b>, <b>BP8.2Lut</b>, and <b>BP8.2EtOAc</b>, in which two guest molecules are encapsulated within the macrocyclic cavity. The host framework adopts a slightly distorted hexagonal conformation that remains largely preserved across all three structures, indicating minimal structural perturbation upon guest inclusion. While the overall crystal packing motifs are comparable, notable differences arise in the intermolecular interactions. Specifically, 3,5-lutidine and ethyl acetate engage in additional non-covalent interactions with adjacent macrocycles, whereas dichloromethane is involved primarily in encapsulation without significant external interactions. The resulting supramolecular assemblies were fully characterized using single-crystal X-ray diffraction and Hirshfeld surface analysis.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}