Acta Crystallographica Section C Structural Chemistry最新文献

{"title":"From central chirality to helical chirality: two chiral coordination polymers based on a lactic acid derivative and their SHG responses.","authors":"Qian Qian Chen, Hong Yuan Qin, Juan Yan, Xue Ling Liang, Chun Gang Chen, Zhong Xuan Xu, Xiu Ju Yin","doi":"10.1107/S2053229626005784","DOIUrl":"10.1107/S2053229626005784","url":null,"abstract":"<p><p>The chiral ligand (R)-3-(1-carboxyethoxy)benzoic acid [(R)-H₂cea], was synthesized by modifying an aromatic carboxylic acid with lactic acid. This ligand was used to react with Zn²⁺ and Cd²⁺ ions under hydrothermal conditions in the presence of N-containing heterocyclic auxiliary ligands [1,4-bis(2-methyl-1H-imidazol-1-yl)benzene (1,4-bmib) and 1,1'-(2,5-dimethyl-1,4-phenylene)bis(1H-imidazole) (2,5-dpb)], successfully constructing two chiral coordination polymers (CPs), namely, poly[[μ-1,4-bis(2-methyl-1H-imidazol-1-yl)benzene-κ²N:N'][μ-(R)-3-(1-carboxylatoethoxy)benzoato-κ²O:O']zinc(II)], [Zn(C₁₀H₈O₅)(C₁₄H₁₄N₄)]_n or HCU40-R, and poly[[μ-1,4-bis(1H-imidazol-1-yl)-2,5-dimethylbenzene-κ²N:N'][μ-(R)-3-(1-carboxylatoethoxy)benzoato-κ⁴O,O':O'',O''']cadmium(II)], [Cd(C₁₀H₈O₅)(C₁₄H₁₄N₄)]_n or HCU41-R. Both CPs crystallize in the chiral space group P2₁, and the central chirality from the (R)-cea^2- anion is transferred and amplified into supramolecular helical chirality. In HCU40-R, the Zn²⁺ ions adopt a tetrahedral geometry, forming a one-dimensional right-handed helical chain that further extends into a two-dimensional helical layer. In HCU41-R, the Cd²⁺ ions exhibit an octahedral geometry, displaying a double-helical chain and a twofold interpenetrated two-dimensional layered structure. Powder X-ray diffraction and elemental analysis confirmed the phase purity of the samples. Thermogravimetric analysis revealed thermal stability up to 350 °C for HCU40-R and 300 °C for HCU41-R. Fluorescence measurements showed emission peaks at 451 nm for HCU40-R and 491 nm for HCU41-R. Furthermore, both compounds exhibited second-order nonlinear optical (NLO) effects, with second harmonic generation (SHG) intensities of 0.38 and 0.35 times that of KDP, respectively.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"358-367"},"PeriodicalIF":1.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148262851","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":"Homopolyatomic bismuth cluster compound Bi₈[AlBr₄]₂: synthesis, structural characterization, and electronic structure.","authors":"S M Gayomi K Samarakoon, Chaila N Estrella, Sviatoslav Baranets","doi":"10.1107/S2053229626006467","DOIUrl":"10.1107/S2053229626006467","url":null,"abstract":"<p><p>Black irregular crystals of octabismuth(2+) bis(tetrabromidoaluminate), Bi₈[AlBr₄]₂, were synthesized by the reaction of BiBr₃, AlBr₃, and metallic Bi in a Lewis acidic ionic liquid (LAIL), [BMIm]Br·3.95AlBr₃ (BMIm = 1-n-butyl-3-methylimidazolium) at 180 °C via a one-pot reaction. Single-crystal X-ray diffraction analysis showed that the compound crystallizes in the orthorhombic space group Pna2₁ with unit-cell parameters a = 18.1751 (6), b = 10.2977 (4), and c = 13.4537 (4) Å, and is isostructural with the majority of previously reported halogallates, Pn₈[GaX₄]₂ (Pn = Sb, Bi; X = Cl, Br). The structure consists of distorted square antiprismatic zero-dimensional (0D) [Bi₈]²⁺ cluster cations charge-balanced by tetrahedral [AlBr₄]^- anions. According to the Wade-Mingos rules, the [Bi₈]²⁺ polycation can be categorized as an arachno-type cluster. Electronic structure calculations performed using molecular and periodic approaches support the electronic stability of the [Bi₈]²⁺ cluster and indicate semiconducting behavior for Bi₈[AlBr₄]₂, with a calculated band gap of 1.51 eV.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"324-330"},"PeriodicalIF":1.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148337314","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":"Making symmetry visible: an interactive visualizer for teaching crystallography.","authors":"Gemma de la Flor","doi":"10.1107/S2053229626005863","DOIUrl":"10.1107/S2053229626005863","url":null,"abstract":"<p><p>Jmol Space Group Symmetry Visualizer [Johnston & Hanson (2026). Acta Cryst. C82, 258-266] represents a valuable contribution to crystallographic education and practice. Its significance lies in making symmetry visible, manipulable and shareable in a browser-based environment.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"301-302"},"PeriodicalIF":1.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148215895","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":"Tying up lots of loose ends: dealing with unpublished crystal structures.","authors":"William Clegg","doi":"10.1107/S2053229626006285","DOIUrl":"10.1107/S2053229626006285","url":null,"abstract":"<p><p>Direct deposition of crystal structures into the Cambridge Structural Database as CSD Communications is a simple and effective means of bringing otherwise unpublished structural results into the public domain. This article of personal reflection describes the motivation and process of an extensive programme to achieve this aim for the unpublished results of a lifetime crystallographic career, with a summary of progress so far, illustrated by particular examples. It may serve as an encouragement and an illustrative model for others to do the same.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"303-309"},"PeriodicalIF":1.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13330907/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148315142","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":"Semi-automated MicroED system unveils multiple polymorphs in fish-derived guanine crystals.","authors":"Minato Nakazawa, Seishu Hayashi, Keita Tanaka, Kenji Iwasaki, Makoto Goda, Yusuke Yamada, Naruhiko Adachi","doi":"10.1107/S2053229626006236","DOIUrl":"10.1107/S2053229626006236","url":null,"abstract":"<p><p>Certain fish display silvery or blue colour, not through pigments, but through specialized guanine crystals that exist within iridophore cells in their skin. Within these cells, guanine (C₅H₅N₅O) crystals are precisely arranged in stratified layers that reflect incident light, resulting in structural colour. This phenomenon has garnered growing scientific attention due to its potential applications in advanced materials. However, the minute size of guanine crystals significantly hinders their structural characterization. Guanine crystals exist in multiple polymorphic forms. Previous powder X-ray diffraction (PXRD) studies have revealed that fish-derived guanine primarily adopts the anhydrous α- and/or β-polymorphs. More recently, MicroED analyses have identified the β-polymorph in salmon. Nonetheless, the crystal forms in other fish species remain insufficiently characterized. Due to their nanoscale dimensions and sensitivity to electron irradiation, reliable structural determination requires data collection from a large number of crystals. Here we established a semi-automated MicroED data collection and processing system. Initial validation was performed using synthetic guanine crystallized under acidic and basic conditions. Subsequently, guanine crystals were analyzed from three fish species: Pacific saury, Pacific cutlassfish and blue damselfish. Our findings revealed the presence of both α- and β-polymorphs in all three species, corroborating previous PXRD reports and demonstrating the efficacy of our system for the structural investigation of submicrometer-scale biogenic crystals.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"310-323"},"PeriodicalIF":1.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13330800/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148293097","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":"Halogen and hydrogen bonding of 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine and 3,6-bis(pyridin-4-yl)-1,2,4,5-tetrazine.","authors":"Andrew J Peloquin, Colin D McMillen, William T Pennington","doi":"10.1107/S2053229626005814","DOIUrl":"10.1107/S2053229626005814","url":null,"abstract":"&lt;p&gt;&lt;p&gt;Seven new crystal structures of 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine (2-bptz) and 3,6-bis(pyridin-4-yl)-1,2,4,5-tetrazine (4-bptz) were determined with inorganic halogen donors (I&lt;sub&gt;2&lt;/sub&gt; or I&lt;sub&gt;3&lt;/sub&gt;&lt;sup&gt;-&lt;/sup&gt;), organic halogen donors [1,4-diiodotetrafluroobenzene (p-F&lt;sub&gt;4&lt;/sub&gt;DIB) or 1,3,5-trifluoro-2,4,6-triiodobenzene (1,3,5-TFTIB)], and the hydrogen-bond donor hydroquinone to investigate how pyridyl orientation and donor type influence supramolecular assembly. Structures formed with molecular iodine, namely, 2,2'-(1,2,4,5-tetrazine-3,6-diyl)dipyridinium bis(triiodide)-3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-diiodine (1/1/1), C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;10&lt;/sub&gt;N&lt;sub&gt;6&lt;/sub&gt;&lt;sup&gt;2+&lt;/sup&gt;·2I&lt;sub&gt;3&lt;/sub&gt;&lt;sup&gt;-&lt;/sup&gt;·C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;N&lt;sub&gt;6&lt;/sub&gt;·I&lt;sub&gt;2&lt;/sub&gt; (1), and 4-[6-(pyridin-4-yl)-1,2,4,5-tetrazin-3-yl]pyridinium pentaiodide, C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;N&lt;sub&gt;6&lt;/sub&gt;&lt;sup&gt;+&lt;/sup&gt;·I&lt;sub&gt;5&lt;/sub&gt;&lt;sup&gt;-&lt;/sup&gt; (2), are dominated by N-H...N hydrogen bonding, with pyridine protonation yielding distinct packing arrangements: 2-bptz forms stacked triads along the a axis, whereas 4-bptz assembles into chains of [H(4-bptz)]&lt;sup&gt;+&lt;/sup&gt; cations alternating with pentaiodide layers. Replacement of iodine with organoiodines in 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-1,4-diiodotetrafluorobenzene (1/1), C&lt;sub&gt;6&lt;/sub&gt;F&lt;sub&gt;4&lt;/sub&gt;I&lt;sub&gt;2&lt;/sub&gt;·C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;N&lt;sub&gt;6&lt;/sub&gt; (3), 3,6-bis(pyridin-4-yl)-1,2,4,5-tetrazine-1,4-diiodotetrafluorobenzene (1/1), C&lt;sub&gt;6&lt;/sub&gt;F&lt;sub&gt;4&lt;/sub&gt;I&lt;sub&gt;2&lt;/sub&gt;·C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;N&lt;sub&gt;6&lt;/sub&gt; (4), and 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-1,3,5-trifluoro-2,4,6-triiodobenzene (1/2), C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;N&lt;sub&gt;3&lt;/sub&gt;·C&lt;sub&gt;6&lt;/sub&gt;F&lt;sub&gt;3&lt;/sub&gt;I&lt;sub&gt;3&lt;/sub&gt; (5), shifts the primary interactions to C-I...N halogen bonding, producing one-dimensional staggered chains in 2-bptz and linear motifs in 4-bptz, with bifurcated C-I...N interactions in 5 involving both pyridine and tetrazine N atoms. Halogen-halogen and halogen-fluorine interactions further modulate packing and stacking orientations. Reactions with hydroquinone in 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-hydroquinine (2/1), 2C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;N&lt;sub&gt;6&lt;/sub&gt;·C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; (6), and 3,6-bis(pyridin-4-yl)-1,2,4,5-tetrazine-hydroquinine (1/1), C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;N&lt;sub&gt;6&lt;/sub&gt;·C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; (7), reveal the role of hydrogen bonding in long-range organization: 2-bptz forms discrete triads, whereas 4-bptz generates extended chains propagating through pyridine-phenol interactions. Pyridine-to-tetrazine plane-to-plane angles vary across structures, reflecting the influence of substitution pattern and donor type on molecular geometry. These results demonstrate that subtle changes in pyridyl orientation and the nature of halogen- or hydrogen-bond donors can direct the formation of distinct supramolecular architectures, providing a foundation for the rational design of t","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"351-357"},"PeriodicalIF":1.1,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148262564","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":"An Mn²⁺-based organic-inorganic hybrid with spatially separated charge transfer for efficient green phosphorescence.","authors":"Wenhui Wu, Qiong Fu, Haojie Ren, Haoyue Han, Jiakai Yang, Lingying Wang, Jingyuan Ma, Ziyang Wang, Jiani Li","doi":"10.1107/S2053229626005310","DOIUrl":"10.1107/S2053229626005310","url":null,"abstract":"<p><p>A novel manganese(II)-based organic-inorganic hybrid material, bis[(cyanomethyl)triphenylphosphonium] tetrachloridomanganate(II), (C₂₀H₁₇NP)₂[MnCl₄] or [CTP]₂[MnCl₄], has been synthesized and structurally characterized. The compound crystallizes in the monoclinic space group P2₁/n, with its three-dimensional packing stabilized by a network of weak intermolecular forces, primarily C-H...Cl hydrogen bonds and van der Waals interactions. Under UV excitation, the material exhibits an intense green photoluminescence centred at 520 nm, characteristic of the spin-forbidden ⁴T₁(G)→⁶A₁(S) transition of the tetrahedrally coordinated Mn²⁺ ion. Transient decay analysis confirms its phosphorescent nature, revealing a remarkably long lifetime of 2.92 ms. Periodic density functional theory (DFT) calculations reveal a direct band gap of 1.94 eV and, critically, a spatially separated electronic structure where the highest occupied crystalline orbital is localized exclusively on the inorganic [MnCl₄]^2- anion and the lowest unoccupied orbital resides solely on the organic [CTP]⁺ cation. This clear spatial separation defines the primary photoexcitation as an inter-ionic charge transfer from the anion to the cation, which effectively suppresses nonradiative recombination pathways and is identified as the key factor enabling the observed long-lived phosphorescence. This study not only reports a new efficient green phosphor based on an earth-abundant metal, but also demonstrates that engineering a spatially segregated charge-transfer state is a viable strategy for achieving persistent luminescence in hybrid materials.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"294-300"},"PeriodicalIF":0.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148025670","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 and intermolecular interactions of the rare amide-pyridine synthon: a cocrystal of nicotinamide and 2-chloro-3-hydroxypyridine.","authors":"Oluwatoyin Akerele, Andreas Lemmerer","doi":"10.1107/S2053229626004882","DOIUrl":"10.1107/S2053229626004882","url":null,"abstract":"<p><p>Nicotinamide (Nico) and derivatives of pyridine are important materials in both the pharmaceutical and agrochemical industries. In the 21st century, pyridine-based agrochemical products achieved commercial success because of their structural diversity and different modes of action that can be explored to improve the effectiveness of the compounds. In this article, we explore the cocrystallization of nicotinamide/isonicotinamide and substituted pyridines and their synthons to understand their ease of formation. A cocrystal of Nico and 2-chloro-3-hydroxypyridine (2Cl3OHPY) was synthesized using solution and mechanochemical methods, and characterized by X-ray diffraction. The structural stability and intermolecular interaction of the (Nico)·(2Cl3OHPY) cocrystal were investigated using differential scanning calorimetry (DSC) and density functional theory (DFT). The cocrystal has strong chain (N-H...N), dimer (N-H...O) and discrete (N-H...O) hydrogen bonds with energy strengths of -31.21, -66.99 and -36.82 kJ mol^-1, respectively, and a short C-H...π bond that builds a twisted three-dimensional structure (viewed along the c axis) and stabilizes the crystal packing. The results show that the compound is chemically stable, and the two dominating interactions are electrostatic and dispersion energies. An analysis of the aromatic amide and pyridine synthon in the CSD reveals the presence of close supporting interactions that strengthen the N-H...N hydrogen bond. The understanding of the structural properties and intermolecular interactions in the (Nico)·(2Cl3OHPY) cocrystal and NH₂...N_py synthon provided in this study could be used to design materials for different applications, including pigments, explosives, drugs, agrochemicals and food additives.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"267-276"},"PeriodicalIF":1.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13237486/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147969559","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":"Diffuse scattering in silver hypodiphosphate, Ag₄(P₂O₆), probed by 3D ED.","authors":"Vasyl Kinzhybalo, Jakub Wojciechowski, Dorota A Kowalska, Vladyslav Maliuzhenko, Katarzyna A Ślepokura","doi":"10.1107/S2053229626005012","DOIUrl":"10.1107/S2053229626005012","url":null,"abstract":"<p><p>The crystal structure of silver hypodiphosphate, Ag₄(P₂O₆), was determined using 3D ED. The average structure is hexagonal, described in the space group P6₃/mcm, and is isomorphous with the average structure of known Li₄(P₂S₆). The silver cations form hexagonal atomic ring layers and the hypodiphosphate anions occupy channels that centre every hexagonal ring, with the P-P bond oriented along the unique c axis. The hypodiphosphate P₂O₆^4- anions are disordered, with the P atoms occupying two positions having 50% occupancy each and with O atoms common for both positions of the anion. The O atoms form an octahedral coordination environment for the silver cations. The hypodiphosphate anions are stacked into columns along the unique axis direction. Neighbouring hypodiphosphate columns may have P-P bonds on the same (ferro-type) or on different (antiferro-type) levels. This correlated disorder manifests itself in diffuse scattering observed on hkl layers with uneven l values. Simulations based on an Ising-type model with geometric frustration align well with the experimental data, providing insight into the short-range antiferro-like arrangement of disordered hypodiphosphate anions.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"277-284"},"PeriodicalIF":1.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13237487/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148025723","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":"Study of a new fluorinated compound: variable-temperature crystallography, thermal expansion, theoretical calculations and biological assays.","authors":"Marta Hoelm, Bartłomiej Kost, Przemysław Nowak, Marta K Dudek, Zdzisław Kinart, Roza Pawlowska, Karolina Kowalska","doi":"10.1107/S2053229626004250","DOIUrl":"10.1107/S2053229626004250","url":null,"abstract":"<p><p>Butane-1,4-diyl bis(trifluoromethane-1-sulfonate), C₆H₈F₆O₆S₂ or Bu(OTf)₂, crystallizes in the monoclinic space group P2₁/c, with the crystal packing mainly stabilized by chalcogen and fluorine-fluorine interactions. Temperature-dependent X-ray diffraction measurements reveal smooth, continuous and anisotropic thermal expansion without any indication of phase instability or structural phase transition. The anisotropic contraction along the a and b axes leads to progressive shortening of the intermolecular distances and a concomitant reorganization of the short intermolecular contacts, consistent with SAPT2/jun-cc-pVDZ interaction energies calculated for dimers extracted from the crystal structures. Notably, theoretical conformational searches failed to reproduce the solid-state geometry. Biological assays indicate that Bu(OTf)₂ does not exhibit cytotoxic properties toward either leukemia cells or healthy cells. Gravimetric measurements further indicate that Bu(OTf)₂ is poorly soluble in water.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"285-293"},"PeriodicalIF":0.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832239","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}