Journal of Chemical Crystallography最新文献

{"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}

{"title":"Synthesis, Crystal Structure and Hirshfeld Surface Analysis of a Novel Yb(III) Coordination Polymer Based on 5,5′-Methylenebis(2,4,6-Trimethylisophthalic Acid)","authors":"Yanwen Sun,&nbsp;Xinyu Zhang,&nbsp;Xinyu Huang,&nbsp;Miaoxian Du,&nbsp;Yilin Feng,&nbsp;Jing Zhao,&nbsp;Zhen Chen","doi":"10.1007/s10870-026-01107-3","DOIUrl":"10.1007/s10870-026-01107-3","url":null,"abstract":"<div><p>A new ytterbium-based coordination polymer, [Yb(HBTMIPA)(H₂O)₄]_n (1) (H₄BTMIPA = 5,5′-methylenebis(2,4,6-trimethylisophthalic acid)), was synthesized via the solvothermal reaction of Yb(NO₃)₃·6H₂O and H₄BTMIPA in a mixture of N,N-dimethylformamide (DMF) and water. Complex 1 crystallizes in the monoclinic space group C2/c and features a rare infinite 1D wavy chain structure constructed by eight-coordinate YbO₈ dodecahedra and triply deprotonated HBTMIPA³⁻ ligands, with the latter adopting a novel μ₂-bridging coordination mode distinct from its previously reported behavior in other Ln-based frameworks. Adjacent 1D chains are linked via O–H⋯O hydrogen bonds into two-dimensional (2D) supramolecular sheets and further connected by interlayer O–H⋯O interactions to form a three-dimensional (3D) framework. The Hirshfeld surface analysis reveals that O⋯H/H⋯O hydrogen bonds (31.9%) and H⋯H contacts (44.6%) are the dominant intermolecular interactions contributing to the crystal packing. This work is the first report on H₄BTMIPA-based Yb(III) coordination polymer, which enriches the structural diversity of lanthanide-based coordination polymers derived from semi-rigid polycarboxylic acid ligands and provides a new structural model for the rational design of low-dimensional Yb-based coordination materials.</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":"2026-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614173","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":"Supramolecular Analysis of Three Anhydrous Organic Salts Derived from 8-Aminoquinoline and Acid Co-formers-Saccharin, Trichloroacetic Acid, and Naphthalene-1,5-Disulfonic Acid","authors":"Ruyu Hong,&nbsp;Rui Gao,&nbsp;Sha Li,&nbsp;Shouwen Jin,&nbsp;Yingjia Ni,&nbsp;Huiling Hong,&nbsp;Daqi Wang","doi":"10.1007/s10870-026-01102-8","DOIUrl":"10.1007/s10870-026-01102-8","url":null,"abstract":"<div><p>Three anhydrous organic salts derived from 8-aminoquinoline and acid conformers like saccharin, trichloroacetic acid, and naphthalene-1,5-disulfonic acid have been synthesized and characterized by elemental analysis (EA), spectroscopic techniques (FTIR), and Single-crystal X-ray diffraction (SCXRD) method. Salt <b>1</b> crystallizes as the orthorhombic, space group Pca2(1), V = 2971.7(5) ų, <i>Z</i> = 8. Salt <b>2</b> crystallizes according to the triclinic, space group Pī, V = 648.97(9) ų, <i>Z</i> = 2. Salt <b>3</b> crystallizes into the triclinic, space group Pī, V = 626.24(10) ų, <i>Z</i> = 1. All were 3D nets, and contained the non-covalently bonded substructures of 1D chain and 2D sheet. Checking of all the crystal stackings tells that there established the N–H···O H-bonds between the acids and the AQ. Apart from the traditional H-bonds, the auxiliary stretching linkages embracing the CH···O, Cl···O, Cl···Cl, CH···π, NH···π, O···π, and π···π linkages also have critical roles in the spatial expansions. On account of the subtle balance of the various nonbonding associations the hetero synthons R₁²(4), R₂¹(7), R₂²(7), R₂²(14), R₄³(11), R₄²(8), R₄²(10), R₄⁴(12), R₄⁴(18), R₄⁴(26), R₄⁴(30), R₅⁴(18), R₅⁴(21), and R₆⁴(25) were enclosed at the salts. Most were not appeared repeatedly, yet the R₂¹(7) and R₂²(7) were established at both the salts of <b>1</b> and <b>3</b>. The major non-covalent linkages were counted via utilizing the Hirshfeld surface analysis (HSA).</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":"2026-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148380987","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":"Neodymium Complex with Terephthalic Acid: Synthesis, Crystal Structure, ATR, TG, and XRD","authors":"Rares G. Mocanu,&nbsp;Andrei I. Dascălu,&nbsp;Sergiu Shova,&nbsp;Narcisa L. Marangoci,&nbsp;Dana Bejan,&nbsp;Mariana Pinteală","doi":"10.1007/s10870-026-01104-6","DOIUrl":"10.1007/s10870-026-01104-6","url":null,"abstract":"<div><p>A new neodymium (III) terephthalate coordination polymer was obtained during attempts to construct a mixed-ligand metal–organic framework using terephthalic acid and 1,4-bis(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl) benzene. Single-crystal X-ray diffraction reveals that the compound represents a three-dimensional coordination polymer [Nd₂L₃(DMSO)₂]_n (L = terephthalate), where the Nd³⁺ centers are eight-coordinated by oxygen atoms from bridging terephthalate ligands and coordinated dimethyl sulfoxide molecules, adopting a distorted bicapped trigonal prismatic geometry. Two crystallographic independent terephthalate ligands act in distinct tetradentate and pentadentate bridging modes, giving rise to a dense 3D framework without solvent-accessible voids. The coordination environment and overall topology differ markedly from previously reported lanthanide-terephthalate structures, underlining the structure-directing role of neodymium under competitive coordination conditions. The compound was further characterized by FT-IR spectroscopy, powder X-ray diffraction, and thermogravimetric analysis. Spectroscopic data confirm the deprotonation and coordination of the carboxylate groups, while powder XRD confirmed phase purity. Thermal analysis indicates enhanced thermal stability of the coordinated terephthalate relative to the free ligand. These results expand the structural diversity of lanthanide terephthalates and provide insight into their coordination preferences under solvothermal conditions.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Synthesis and characterization</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01104-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148380514","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, X-Ray Analysis, Computational Investigations and Docking Studies of N-(Imino(phenyl)methyl)-4-methoxybenzimidothioic Acid","authors":"A. S. Jeevan Chakravarthy,&nbsp;N. R. Sreenatha,&nbsp;A. Shriraksha","doi":"10.1007/s10870-026-01103-7","DOIUrl":"10.1007/s10870-026-01103-7","url":null,"abstract":"<p>The title compound, <i>N</i>-(Imino(phenyl)methyl)-4-methoxybenzimidothioic acid (<b>3</b>), was characterized by spectral and single crystal X-ray diffraction techniques. It reveals that the compound was crystallized in a monoclinic lattice system of <span>(P{2_{1}{/c}})</span> space group and adopted non-planar geometrical structure. In its solid state, the packing of titled molecules were organized by an intermolecular N–H...O, N–H...N, C–H...S and a weak C–H<span>(ldots pi )</span> interactions. They are analyzed by three dimensional Hirshfeld surfaces mapped on <span>(textrm{d}_textrm{norm})</span>, and Shapeindex properties. The relevant fingerprint graphs also were generated, it suggests that H...H, C...H and H...S interactions are the main driving force in the crystal packing. Besides this, the three dimensional energy frameworks were constructed using electron density B3LYP/6-31G(d,p) wave function and the total interaction energies associated with an intermolecular interactions were determined. The molecular docking also were performed on the proteins AOX1, JAK2 and Pin1 targets. These were identified to serve as good inhibitors for toxicity prediction, kinase inhibitors and neurodegeneration activities respectively.</p>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148381067","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 Structural Characterization of (H2dabco)[CuIIBr4]","authors":"Evgeny Goreshnik,&nbsp;Olha Panteleieva","doi":"10.1007/s10870-026-01101-9","DOIUrl":"10.1007/s10870-026-01101-9","url":null,"abstract":"<div><p>The (H₂dabco)[Cu^IIBr₄] salt (dabco = 1,4-diazabicyclo[2.2.2]octane) was obtained and structurally characterized. The structure consists of isolated H₂dabco²⁺ cations and pseudo-tetrahedral Cu^IIBr₄^2– anions linked via N–H…Br hydrogen bonds along the 001 direction. Because the β-angle is very close to 90°, the unit cell parameters were examined over a temperature range from 290 to 90 K. No signs of a phase transition were observed. Strong distortion of the tetrahedral geometry of the Cu^IIBr₄²⁻ anion was discussed. The Hirshfeld surface was constructed and analyzed to better understand the nature of weak interactions.</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":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01101-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148381066","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":"Utilizing 5-Nitroisophthalate to Construct 12-Metallacrown-Dimers and Molecular Parallelograms","authors":"Lee B. Garman,&nbsp;Matthias Zeller,&nbsp;Curtis M. Zaleski","doi":"10.1007/s10870-026-01097-2","DOIUrl":"10.1007/s10870-026-01097-2","url":null,"abstract":"<div><p>Two different heterometallic supramolecular compounds based on the ligands salicylhydroxamic acid (H₃shi) and 5-nitroisophthalic acid (5-NO₂-H₂iph) have been characterized by single-crystal X-ray analysis. One structure is a 12-MC-4 dimer {LnNa[12-MC_{Al(III)N(shi)}-4]}₂(5-NO₂-iph)₄, where Ln^III = Gd (<b>1</b>) and Dy (<b>2</b>), and the second is a molecular parallelogram [Ln₄Al₁₂(shi)₈(H₂shi)₄(5-NO₂-iph)₁₀(H₂O)₁₆(DMF)₂], where Ln^III = Gd (<b>1a</b>) and Dy (<b>2a</b>). When the synthesis is performed in <i>N,N</i>-dimethylformamide (DMF), both the 12-MC-4 dimer and molecular parallelogram co-crystallize. In one instance when the synthesis is performed in a <i>N</i>,<i>N</i>-dimethylacetamide (DMA):methanol mixture (50:50), the only product was the 12-MC-4 dimer. For the dimeric structure, two LnNa[12-MC_{Al(III)N(shi)}-4] units are connected by four 5-NO₂-iph²⁻ linkers. Each 12-MC-4 unit contains four ring Al^III ions and four triply deprotonated shi³⁻ ligands in a square arrangement, which generates a central metallacrown cavity. This cavity binds both a Ln^III and Na⁺ ion on opposite faces. The Ln^III-Ln^III distances across the dimer for <b>1</b> and <b>2</b> are 7.05 and 7.08 Å, respectively. The molecular parallelogram contains two Ln₂Al₆(shi)₄(H₂shi)₂(5-NO₂-iph)₅ units that are similar to the 12-MC-4 dimers. The presence of singly deprotonated H₂shi⁻ ligands though prevent formation of true 12-MC-4 units and thus the dimer. The Ln^III-Ln^III distances across the dimer-like units of <b>1a</b> and <b>2a</b>, 7.29 and 7.31 Å, respectively, are comparable to the equivalent distances of <b>1</b> and <b>2</b>. The two Ln₂Al₆(shi)₄(H₂shi)₂(5-NO₂-iph)₅ units of <b>1a</b> and <b>2a</b> are connected by two 5-NO₂-iph²⁻ linkers to generate the supramolecular parallelogram [Ln₄Al₁₂(shi)₈(H₂shi)₄(5-NO₂-iph)₁₀(H₂O)₁₆(DMF)₂].</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 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281787","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":"Incorporation of 4-Aminobenzoate and 4-Hydroxybenzoate into the Heterotrimetallic Aluminum-Lanthanide-Sodium 12-Metallacrown-4 Unit","authors":"Serena F. Fisher,&nbsp;Dakota A. Traver,&nbsp;Allyson M. Wood,&nbsp;Matthias Zeller,&nbsp;Curtis M. Zaleski","doi":"10.1007/s10870-026-01098-1","DOIUrl":"10.1007/s10870-026-01098-1","url":null,"abstract":"<div><p>A series of aluminum-lanthanide-sodium 12-metallacrown-4 compounds with either 4-hydroxybenzoate or 4-aminobenzoate has been synthesized and characterized by FT-IR and single-crystal X-ray diffraction. The five LnNa(X)₄[12-MC_{Al(III)N(shi)}-4] compounds, where Ln^III is Gd (<b>1</b>), Dy (<b>2</b>), Tb (<b>4</b>), or Yb (<b>3</b> and <b>5</b>), X is 4-hydroxybenzoate (<b>1</b>–<b>3</b>) or 4-aminobenzoate (<b>4</b> and <b>5</b>), and shi³⁻ is salicylhydroximate, are practically isostructural with only subtle changes to the metallacrown (MC) framework upon changing the components of the MC. The supramolecular metallacrowns possess three separate metal binding sites. The domed MC framework is generated by four ring Al^III ions and four salicylhydroximate ligands, which also produce a central cavity. The MC cavity then binds both Ln^III and Na⁺ ions but on different faces of the MC scaffold. The Ln^III ion is located on the convex side of the dome, while the Na⁺ ion is bound to the concave underside. While the structural features of the MCs such as the size of the central MC cavity are similar regardless of the identity of Ln^III ion or carboxylate anion, the radius of the Ln^III ion dictates how closely the ion may approach the MC cavity. For <b>1</b>–<b>3</b> the larger Gd^III ion resides 1.53 Å from the mean plane of the oxime oxygen atoms (O_oxMP) of the MC cavity, while the smaller Yb^III ion resides 1.48 Å from the O_oxMP. For <b>4</b> and <b>5</b>, the larger Tb^III ion resides 1.54 Å from the O_oxMP, while the Yb^III ions of <b>5</b> reside 1.47 and 1.48 Å from the O_oxMP.</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 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148261848","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":"Structure–Activity Relationship, Quantum Chemical Analysis, and Molecular Docking Insights into Pyrazolo[3,4-b]pyridine Derivatives Against Plasmodium falciparum","authors":"Chandrarekha Murugesan,&nbsp;Rajalakshmi Periyasamy,&nbsp;Muthu Muthumani,&nbsp;Srinivasan Navaneethakrishnan,&nbsp;Krishnakumar Rajaputivenkatraman","doi":"10.1007/s10870-026-01100-w","DOIUrl":"10.1007/s10870-026-01100-w","url":null,"abstract":"<div><p>Three Single crystals of biologically relevant pyrazolo[3,4-b]pyridine derivatives such as (4-(4-methoxyphenyl)-3-methyl-1-phenyl-1 H-pyrazolo[3,4-b]pyridin-5-yl)(p-tolyl)methanone (OME), (4-(3,4,5-trimethoxyphenyl)-3-methyl-1-phenyl-1 H-pyrazolo[3,4-b]pyridin-5-yl)(p-tolyl)methanone (TOME), and (4-(4-(methylthio)phenyl)-3-methyl-1-phenyl-1 H-pyrazolo[3,4-b]pyridin-5-yl) (p-tolyl)methanone (SME) were grown by slow evaporation method and their properties have been studied. OME crystallizes in the monoclinic system, while TOME and SME crystallize in the triclinic system. Crystal structure is stabilized by C‒H…N and C‒H…π interactions in addition to C–H···O interaction, resulting in one-dimensional chain formation in OME one-dimensional supramolecular tape in TOME and SME. Hirshfeld surface and two-dimensional fingerprint analyses indicate that H···H contacts dominate the intermolecular interactions contributing to crystal stability. Density functional theory (DFT) calculations performed at the B3LYP/6-311 + + G (d, p) level show good agreement with the experimental geometries. Structure–activity relationship analysis reveals that substituent-induced electronic modulation influences the HOMO–LUMO energy gaps (3.873 eV for OME, 3.836 eV for TOME, and 3.844 eV for SME), Mulliken charge distribution on ring nitrogen atoms, global reactivity descriptors (η = 1.918–1.937 eV; ω = 3.76–4.18 eV), and molecular docking binding affinities (− 8.2, − 7.8, and − 8.4 kcal mol^{− 1} for OME, TOME, and SME, respectively). Molecular docking studies against <i>Plasmodium falciparum</i> targets demonstrate favorable binding interactions, highlighting the role of substituent effects in governing electronic structure and ligand–receptor recognition. These results suggest that pyrazolo[3,4-b]pyridine derivatives represent promising scaffolds for further antimalarial drug development.</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>Novel pyrazolopyrimidine derivatives as promising antimalarial candidates: Structure–activity relationship and pfLDH-targeted docking studies.</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148237068","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":"A Bimetallic Copper Complex of Sterically Demanding Dipyridylamide: Synthesis and Crystal Structure","authors":"Sadaf Qayyum","doi":"10.1007/s10870-026-01099-0","DOIUrl":"10.1007/s10870-026-01099-0","url":null,"abstract":"<div><p>Deprotonation of the dipyridylamine ligand, Ap*pyH {Ap*pyH = (4,6-dimethylpyridin-2-yl)-[6-(2,4,6-triisopropylphenyl)-pyridin-2-yl]-amine} with <i>n</i>-butyl lithium and its subsequent salt metathesis reaction with an equimolar ratio of CuBr₂ in tetrahydrofuran (THF) leads to a rare example of a mixed valent dinuclear copper(I/II) “ate” complex, [Cu₂(Ap*py)₂BrLiBr(THF)]. X-ray analysis shows different coordination environments for the two copper centers. The Cu^II center is pentacoordinated and the Cu^I center is three coordinated. The two dipyridyl ligands are binding in tridentate bridging fashion with head to tail arrangement to minimize the steric repulsion. Hirshfeld surface analyses indicate that H∙∙∙H interactions, H∙∙∙C/C∙∙∙H, H∙∙∙O/O∙∙∙H and H∙∙∙Br/Br∙∙∙H contacts are and at times the strongest contributions for the intermolecular interactions. Energy calculations using HF/3-21G energy model show the dominance of the dispersion energies for intermolecular stabilization The title compound, [C₆₂H₈₄Br₂Cu₂LiN₆O₂], crystallized in the monoclinic space group, <i>P</i>2₁/<i>n</i> with cell parameters: <i>a</i> = 18.6060(10) <i>b</i> = 14.3230(5) <i>c</i> = 23.3040(13) Å, <i>β</i> = 96.935(5), <i>V</i> = 6164.9(5) A³, Z = 4.</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><p>A rare example of a mixed valence Cu^I/II \"ate\" complex stabilized by a tridentate dipyridylamide has been synthesized in good yield and structurally characterized.</p></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 2","pages":""},"PeriodicalIF":0.6,"publicationDate":"2026-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148236658","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}