Journal of Chemical Crystallography最新文献

{"title":"Crystal Structure, Nonlinear Optical Properties, Molecular Docking and ADMET Studies of (E)-3-(4-Nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one","authors":"Guddekoppa S. Ananthnag,&nbsp;Sampath Chinnam,&nbsp;D. Sateesha,&nbsp;Pankaj Wadhwa,&nbsp;T. Chandra Shekhara Shetty,&nbsp;G. Vinitha,&nbsp;S. Raghavendra","doi":"10.1007/s10870-026-01096-3","DOIUrl":"10.1007/s10870-026-01096-3","url":null,"abstract":"<div><p>The structural, nonlinear optical (NLO) properties, molecular docking and ADMET studies of a chalcone derivative (<i>E</i>)-3-(4-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one (<b>NPT</b>) are presented in this study. The synthesis of title compound was achieved by Claisen-Schmidt condensation. The fine quality single crystals were grown by slow evaporation of a solution of <b>NPT</b> in mixture of dichlormethane/hexanes. The molecule crystallizes in triclinic crystal system with P_1̄ space group. The functional groups were confirmed by NMR and FT-IR spectroscopic techniques. The material is transparent in visible region and is thermally stable up to 174 °C. Optical energy band gap was determined by Tauc’s relation and found to be 3.4 eV. The intermolecular interactions of the <b>NPT</b> in solid state were examined by Hirshfeld surface analysis. The Z-scan experiments were performed to understand nonlinear optical properties using a DPSS laser (532 nm). Self-defocusing and two-photon absorptions are observed in this material. Calculated nonlinear absorption coefficient and nonlinear refraction coefficient are found to be 2.26 × 10^–4 cm/W and 3.34 × 10^–6 cm²/W, respectively. The findings indicate that the title compound could be a promising candidate for use in devices including optical switches and optical limiters.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div><div><p>Structural studies, nonlinear optical (NLO) properties, and molecular docking investigations of (E)-3-(4-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one.</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148010079","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":"From Zero-Dimensional Complexes to Two-Dimensional Coordination Polymers Adjusted by Metal Ions or Ligand Substituent Groups","authors":"Yong-Hong Zhou,&nbsp;Long-Feng Li,&nbsp;Yun Xu","doi":"10.1007/s10870-026-01095-4","DOIUrl":"10.1007/s10870-026-01095-4","url":null,"abstract":"<div><p>Six novel Zn(II), Cd(II) and Co(II) mixed-ligand coordination complexes, namely, Cd(HOBA)₂(DPE)₂(H₂O)₂ (<b>1</b>), Co(HOBA)₂(DPE)₂(H₂O)₂ (<b>2</b>), [Zn(DPA)₂(DPE)]_n (<b>3</b>), [Zn(CPA)₂(BPP)]_n (<b>4</b>), [Cd₂(CPA)₄(BPP)₂(H₂O)]_n (<b>5</b>), and [Cd(DPA)₂(DPE)]_n (<b>6</b>) (H₂OBA = 4-carboxylphenoxyacetic acid, HDPA = 2,4-dichlorophenoxyacetic acid, HCPA = 2-chlorophenoxyacetic acid, DPE = 1,2-di(pyridin-4-yl)ethylene, BPP = 1,3-bis(4-pyridyl)propane) have been synthesized hydrothermally by the self-assembly of R-phenoxyacetic acid (R = 2,4-dichloro, 2-chloro and 4-carboxyl), N-donor ligands and Zn(II), Cd(II) or Co(II) salts. Single crystal X-ray analyses reveal that in complexes <b>1</b> and <b>2</b>, the H₂OBA and DPE act as terminal ligands, generating 0D Cd(II) and Co(II) mononuclear molecules. Complexes <b>3</b> and <b>4</b> both show 1D chain structures, where the four-coordinated Zn(II) ions are bridged by DPE and BPP, respectively. For complex <b>5</b>, the six- and seven-coordinated Cd(II) ions are interconnected through carboxyl groups to form [Cd₂(CPA)₄] building units, which are subsequently extended by BPP ligands into 1D chains. In complex <b>6</b>, adjacent Cd(II) ions are bridged by DPA⁻ anions to form a 1D linear chain. Through the bridging of DPE ligands, the 1D chains undergo dimensional expansion and eventually evolve into 2D supramolecular architectures. Furthermore, the thermal stabilities and fluorescence properties of these complexes have also been investigated.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div><div><p>Six novel mixed-ligand coordination complexes of Zn(II), Cd(II), and Co(II) were successfully synthesized via hydrothermal self-assembly strategy using three phenoxyacetic acid derivatives and two N-donor ligands. Complexes 1 and 2 exhibit 0D structures, complexes 3–5 display 1D chain structures, and complex 6 features a 2D layered architecture.</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938290","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":"Evaluating the role of sp-C-H…N hydrogen bonds in the structure of cocrystals formed between 1,4-diethynyl-2,3,5,6-tetramethylbenzene and each of 1,4-diaza-bicyclo[2.2.2]octane and 4,4’-dipyridine","authors":"Eric Bosch","doi":"10.1007/s10870-026-01093-6","DOIUrl":"10.1007/s10870-026-01093-6","url":null,"abstract":"<div><p>1,4-Diethynyl-2,3,5,6-tetramethylbenzene crystallizes in the orthorhombic space group <i>Cmca</i> and the structure of features weak <i>sp-</i>C-H···π interactions. The 1:1 cocrystal formed between 1,4-diethynyl-2,3,5,6-tetramethylbenzene and 1,4-diaza-bicyclo[2.2.2]octane crystallizes in the triclinic space group <i>P</i>-1, while the cocrystal formed between 1,4-diethynyl-2,3,5,6-tetramethylbenzene and 4,4’-bipyridine crystallizes in the monoclinic space group <i>P</i>2₁. Both cocrystals feature <i>sp-</i>C-H···N hydrogen bonds between the components. Analysis of the Hirschfeld surface within the cocrystals confirm that the C-H—N hydrogen bond corresponds to the closest atom-to-atom contact in the cocrystals. Indeed, the C-H—N separation range in the cocrystals ranges from 2.32 to 2.47 Å, corresponding to 84–90% of the sum of the van der Waals radii. Calculation of the intermolecular interaction energies within each crystal structure reveal that π-stacking interactions dominate even though the aromatic molecules are significantly offset. The C-H—N interaction although weaker than the π-stacking interactions should be considered as a major driving force for the formation of these cocrystals.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829872","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 and Crystal Structures of Two Rhodium-Amido Complexes Bearing Tridentate Sulfoxide Schiff Base ligands","authors":"Zhong-Yan Yan,&nbsp;Guo-Qing Yuan,&nbsp;Lan-Fang Geng,&nbsp;Ai-Quan Jia","doi":"10.1007/s10870-026-01094-5","DOIUrl":"10.1007/s10870-026-01094-5","url":null,"abstract":"<div><p>Treatment of [RhCl(CO)(PPh₃)₂] with an equivalent of (<i>E</i>)-2-((2-(methylsulfinylphenyl)imino)methyl)phenol (<b>HL1</b>) or (<i>E</i>)-4-chloro-2-((2-(methylsulfinylphenyl)imino)methyl)phenol (<b>HL2</b>) in ethanol at reflux afforded two rhodium(III) amido complexes of [RhCl(<b>L1</b>)(L^NS)] (<b>1</b>) and [RhCl(<b>L2</b>)(L^NS)] (<b>2</b>) (HL^NS = 2-(methylsulfinyl)aniline), respectively. The molecular structures of the two compounds were determined by single-crystal X-ray diffraction. Compounds <b>1</b> and <b>2</b> both crystallize in the monoclinic space group <i>P</i>2₁/n with <i>a</i> = 7.1735(3) Å, <i>b</i> = 26.0466(12) Å, <i>c</i> = 11.2288(6) Å, <i>β</i> = 95.868(3)° and <i>Z</i> = 4 for <b>1</b>, and <i>a</i> = 7.3734(4) Å, <i>b</i> = 26.6522(12) Å, <i>c</i> = 11.1598(4) Å, <i>β</i> = 95.884(3)°, and <i>Z</i> = 4 for <b>2</b>.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div><div><p>Two new amido-rhodium(III) Schiff base complexes have been synthesized as a result of partial decomposition of the tridentate sulfoxide Schiff base ligands and metal mediated deprotonation of O‒H and N‒H bonds</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830085","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, Characterization, Crystal Structure, Hirshfeld Surface Analysis, and DFT Studies of an Isoniazid-Derived Schiff Base and Its Hybrid Salt","authors":"Sengeh Eric Boi,&nbsp;Jean Hubert Nono,&nbsp;Ndikontar Maurice Kor,&nbsp;Agwara Moise Ondoh,&nbsp;Divine Mbom Yufanyi","doi":"10.1007/s10870-026-01087-4","DOIUrl":"10.1007/s10870-026-01087-4","url":null,"abstract":"<div><p>The structural and electronic properties of new ionic compound 2-hydroxy-1-naphthaldehyde isonicotinoylhydrazone thiocyanate ([2-HNA/INH(SCN)]⁺), synthesized from isoniazid (INH), 2-hydroxy-1-naphthaldehyde and thiocyanate, are discussed using experimental and density functional theory approaches. The structure of the salt was elucidated using spectral analysis, single crystal X-ray diffraction analysis and conductivity measurements. Hirschfeld surface (HS) analysis, quantum theory of atoms in molecule (QTAIM), non-covalent interactions-reduced density graph (NCI-RDG) and intermolecular energies were combined to identify and characterize the non-covalent interactions (NCIs) that oriented and held the ions together in the crystal and rationalized using molecular electrostatic potential surface calculations. The kinetic stability and the chemical reactivity of the salt were analyzed using frontier molecular orbital distribution, global chemical descriptors and the molecular electrostatic potential map. Time dependent density functional theory (TD-DFT) was used to simulate the UV–Vis spectra of the salt in different solvents. The influence of cyclohexane, DMSO, ethanol and water on the calculated properties was also evaluated. A good correlation between experimental and theoretical data has been demonstrated by this study. The Schiff base and the salt were screened for their activity against five (5) reference bacteria strains and clinical isolates including <i>Enterococcus faecium</i> (EF)<i>, Escherichia coli</i> (EC), <i>Salmonella typhi</i> (ST), <i>Salmonella enterica</i> (SE) and <i>Staphylococcus aureus</i> (SA), three (3) <i>Candida</i> species.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Graphical Abstract</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147642706","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 X-ray Structure of [W(CO)4(Fe(C5H4P(3,5-C6H3(CF3)2)2)2)]","authors":"Alec J. Miner,&nbsp;Eric W. Reinheimer,&nbsp;Chip Nataro","doi":"10.1007/s10870-026-01091-8","DOIUrl":"10.1007/s10870-026-01091-8","url":null,"abstract":"<div><p>The structure of [W(CO)₄(Fe(C₅H₄P(3,5-C₆H₃(CF₃)₂)₂)₂)] [monoclinic, <i>a</i> = 14.5649(2), <i>b</i> <b>=</b> 17.5493(2), <i>c</i> = 18.7543(2), <i>β</i> = 96.4520(10) space group P2₁/n] has been determined. The C₅ rings of the ferrocenyl backbone are staggered to accommodate the P–W–P bite angle of the pseudo-octahedral tungsten center. There is a strong intermolecular π-stacking interaction observed between the aromatic rings of one 3,5-C₆H₃(CF₃)₂ group in each molecular unit.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Using microwave heating, the combination of [W(CO)₆] and [(Fe(C₅H₄P(3,5-C₆H₃(CF₃)₂)₂)₂)] (d3,5-CF₃ppf) yields [W(CO)₄(d3,5-CF₃ppf)] which was structurally characterized</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01091-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147642804","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":"Structural Dynamics of 5-Phenyl-1H-Pyrazol-3-ol Compound","authors":"Ersin Acar,&nbsp;Issam Ameziane El Hassani,&nbsp;Emine Berrin Poyraz,&nbsp;Suhana Arshad,&nbsp;M’hammed Ansar,&nbsp;Necmi Dege,&nbsp;Khalid Karrouchi","doi":"10.1007/s10870-026-01092-7","DOIUrl":"10.1007/s10870-026-01092-7","url":null,"abstract":"<div><p>In this study, the compound 5-phenyl-1H-pyrazole-3-ol (<span>({C}_{9}{H}_{8}{N}_{2})</span> O) was structurally investigated. The compound was characterized through both experimental and theoretical approaches, including 1H NMR, 13C NMR, ESI-HRMS, single crystal X-ray diffraction (SCXRD), density functional theory (DFT), Hirshfeld surface analysis (HSA), and molecular docking (MD). The molecule, composed of C, H, N, and O atoms, is non-planar. In the crystal structure, intermolecular interactions are observed as O−H···N and N−H···O hydrogen bonds. Using the DFT/B3LYP-LanL2DZ level of theory, molecular electrostatic potential (MEP) and frontier molecular orbitals (Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO)) were analyzed, and properties such as chemical reactivity, electronegativity, softness and hardness were reported. In addition to these molecular properties, frontier orbital energy calculations were also performed. HSA was used to observe the contributions of various intermolecular interactions within the compound. HSA showed that the major contributions originated from H···H (41.8%), C···H (26.3%) and N···H (13.2%) interactions. MD studies against GSK-3β (PDB ID: 1Q3W) show a binding energy of −6.57 kcal/mol and an estimated inhibition constant (Ki) of 15.34 µM with a ligand efficiency of −0.55.</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 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147642803","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":"Crystal Structures of a Series of LnIII2AlIII8 12-MC-4 Dimer Complexes with Varying Isophthalate-Derivative Connectors","authors":"Lee B. Garman,&nbsp;Allyson M. Wood,&nbsp;Serena F. Fisher,&nbsp;Jacey C. Moyer,&nbsp;Matthias Zeller,&nbsp;Curtis M. Zaleski","doi":"10.1007/s10870-026-01089-2","DOIUrl":"10.1007/s10870-026-01089-2","url":null,"abstract":"<div>\u0000 \u0000 <p>A series of aluminum-lanthanide-sodium 12-metallacrown-4 dimeric compounds with various isophthalate derivatives has been synthesized and characterized by FT-IR and single-crystal X-ray diffraction. Two LnNa[12-MC_{Al(III)N(shi)}-4] molecules, where Ln^III = Dy^III (<b>1</b>, <b>2</b>, <b>5</b>, and <b>6</b>), Er^III (<b>3</b>), and Yb^III (<b>4</b>), are connected to form a dimer of metallacrowns (MCs). The isophthalate derivatives 5-hydroxyisophthalate (<b>1</b>), 5-aminoisophalate (<b>2</b>–<b>4</b>), trimesate (<b>5</b>), or 5-sulfoisophthalate (<b>6</b>) serve as the connectors between the 12-MC-4 units. The heterotrimetallic supramolecular coordination compounds contain three distinct metal sites. The Al^III ions are located in the MC ring, while the Ln^III and Na⁺ ions are captured in the central cavity of each MC. The Ln^III ions are located in the interior of the dimer, while the Na⁺ ions reside on the exterior sides of 12-MC-4 units. Regardless of the identity of the isophthalate derivative, the dimer topology remains nearly isostructural, which highlights the modular design approach of metallacrowns. The identity of the central Ln^III ion does affect how closely the ion can approach the central cavity of the metallamacrocycle, in particular the mean plane of the oxime oxygen atoms (O_oxMP). The smallest ion investigated, Yb^III, is closer to the O_oxMP (1.44 Å for <b>4</b>) than the larger ions Er^III (1.46 Å for <b>3</b>) and Dy^III (1.48–1.52 Å for <b>1</b>, <b>2</b>, <b>5</b>, and <b>6</b>).</p>\u0000 <span>AbstractSection</span>\u0000 Graphical Abstract\u0000 <div><figure><div><div><picture><source><img></source></picture></div><div><p>The heterotrimetallic Na₄{DyNa[12-MC_{Al(III)N(shi)}-4]}₂(5-sulfoisophthalate)₄(H₂O)₁₀ complex consists of two 12-MC-4 units connected with four 5-sulfoisophthalate linkers.</p></div></div></figure></div>\u0000 \u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147561442","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":"Sr(ReO4)Br⋅2H2O and Ba(ReO4)I⋅2H2O: New Representatives of the Ca(ReO4)Cl⋅2H2O Type Structure","authors":"Dmitri O. Charkin,&nbsp;Kirill A. Khasanov,&nbsp;Vadim E. Kireev,&nbsp;Vasili Yu. Grishaev,&nbsp;Tatiana A. Eremina,&nbsp;Oleg I. Siidra,&nbsp;Sergey M. Aksenov","doi":"10.1007/s10870-026-01088-3","DOIUrl":"10.1007/s10870-026-01088-3","url":null,"abstract":"<div><p>Crystals of two new alkaline-earth perrhenate halides, Sr(ReO₄)Br⋅2H₂O (<b>1</b>) and Ba(ReO₄)I⋅2H₂O (<b>2</b>) were obtained upon evaporation of aqueous solutions at 95 – 100 °C. Both compounds are isostructural to the previously reported Ca(ReO₄)Cl⋅2H₂O and crystallize in orthorhombic symmetry with the space group <i>Cmcm</i> (<i>a</i> = 7.3906(5) Å, <i>b</i> = 14.241(1) Å, <i>c</i> = 7.1032(5) Å for <b>1</b> and <i>a</i> = 7.8624(4) Å, <i>b</i> = 14.0202(5) Å, <i>c</i> = 7.7190(3) Å for <b>2</b>). Both structures can be regarded as pseudo-layered 3D frameworks comprised of <i>A</i>O₈<i>X</i> capped square antiprisms (<i>A</i> = Sr, Ba; <i>X</i> = Br, I) and ReO₄ tetrahedra which share vertices with formation of slightly distorted tetragonal pseudo-layers linked by OH⋅⋅⋅X hydrogen bonds. The cationic centers (alkaline earths and rhenium) adopt a litharge-like arrangement. The structure seems to be very sensitive to the ratio of <i>A</i>²⁺ and <i>X</i>⁻ constituents; it is as yet observed with calcium, only as a chloride, with strontium, only as a bromide, and with barium, only as an iodide.</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 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147561298","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 [c2] Daisy Chains and Inclusion Complexes from A1/A2-Functionalized Pillar[5]arenes with Variable Chain Lengths","authors":"Anshel Saldanha,&nbsp;Mickey Vinodh,&nbsp;Fatemeh H. Alipour,&nbsp;Rajani Krishnapillai,&nbsp;Nisha Manoj,&nbsp;Talal F. Al-Azemi","doi":"10.1007/s10870-026-01090-9","DOIUrl":"10.1007/s10870-026-01090-9","url":null,"abstract":"<div><p>A1/A2-Asymmetric difunctionalized pillar[5]arenes bearing either n-decyloxy and propargyloxy groups or n-octyloxy and propargyloxy groups are synthesized and investigated for their supramolecular assembly behavior under different crystallization conditions. Distinct crystal systems are obtained depending on the co-crystallization medium. Host–guest inclusion complexes with adiponitrile form when crystallization is carried out from solutions containing adiponitrile, whereas cyclic [<i>c2</i>] daisy chain (“double-threaded dimer”) architectures are produced from mixed chloroform/cyclohexane solutions. The resulting supramolecular assemblies are characterized by single crystal X-ray diffraction and Hirshfeld surface analyses. Variation in alkyl chain length (n-decyloxy versus n-octyloxy) on the pillar[5]arene framework exerts a pronounced effect on the non-covalent interactions and the consequent self-assembly modes within the crystal networks.</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 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147560752","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}