Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure and Hirshfeld-surface analysis of 1-(4-fluoro­phen­yl)-3,3-bis­(methyl­sulfan­yl)prop-2-en-1-one","authors":"Thaluru M. Mohan Kumar ,&nbsp;Besagarahally L. Bhaskar ,&nbsp;Papegowda Bhavya ,&nbsp;Thayamma R. Divakara ,&nbsp;Holehundi J. Shankara Prasad ,&nbsp;Hemmige S. Yathirajan ,&nbsp;Sean Parkin","doi":"10.1107/S2056989025004189","DOIUrl":"10.1107/S2056989025004189","url":null,"abstract":"<div><div>The crystal structure and a Hirshfeld-surface analysis of the chalcone derivative 1-(4-fluoro­phen­yl)-3,3-bis­(methyl­sulfan­yl)prop-2-en-1-one are presented.</div></div><div><div>The title compound, C₁₁H₁₁FOS₂, is a fluorinated chalcone derivative with potential applications in medicinal chemistry and functional materials. The mol­ecular structure includes a planar 4-fluoro­phenyl ring linked by a carbonyl group and an ethenyl spacer to an approximately planar bis­(methyl­sulfan­yl) moiety (r.m.s. deviations from planarity are 0.0106 and 0.0315 Å, respectively). These planar groups are twisted relative to each other, subtending a dihedral angle of 32.23 (4)°. The crystal packing lacks classical hydrogen bonds or aromatic π-stacking, but mol­ecules are connected through weaker C—H⋯O and C—H⋯S contacts into layers parallel to the <em>ab</em> plane and tapes extending along the <em>b</em>-axis direction. The 4-fluoro­phenyl groups on adjacent tapes inter­digitate. Hirshfeld surface analysis shows that the majority (&gt;90%) of inter­molecular contacts involve hydrogen atoms.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 516-519"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bis[1,2-bis­(3,5-di­methyl­phen­yl)ethyl­ene-1,2-di­thiol­ato(1−)]nickel(II)","authors":"Titir Das Gupta ,&nbsp;Jackson Guite ,&nbsp;LiWen Hirt ,&nbsp;Xiaodong Zhang ,&nbsp;James P. Donahue","doi":"10.1107/S2056989025004293","DOIUrl":"10.1107/S2056989025004293","url":null,"abstract":"<div><div>Square-planar bis­[1,2-bis­(3,5-di­methyl­phen­yl)ethyl­ene-1,2-di­thiol­ato(1–)]nickel(II) crystallizes on an inversion center in monoclinic <em>P</em>2₁/<em>c</em> in a packing arrangement defined by a dense network of inter­molecular methyl C—H→π_arene hydrogen bonds.</div></div><div><div>The title compound, [Ni(C₁₈H₁₈S₂)₂], <strong>1</strong>, crystallizes upon an inversion center in monoclinic <em>P</em>2₁/<em>c</em> with intra­ligand C—S and C—C_chelate bond lengths that are indicative of the radical monoanionic redox level for the di­thiol­ene ligand. The arene rings are canted at angles of 43.54 (4) and 71.36 (3)° with respect to the NiS₄ plane. Mol­ecules of <strong>1</strong> form columnar stacks along the <em>a</em> axis of the cell with a ∼59° angle between the mol­ecular plane and the stacking axis. Adjacent stacks alternate in the directionality of their cant relative to the stacking axis such that a 37.2° angle is defined by the core NiS₄ planes of mol­ecules from adjoining columns. Inter­molecular inter­actions are governed by methyl C—H→π_arene hydrogen bonds, with each mol­ecule enjoying four such inter­actions as acceptor and providing four such inter­actions as donor.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 534-537"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling of iodo­benzenes with terminal alkynes","authors":"Eric Bosch","doi":"10.1107/S2056989025004025","DOIUrl":"10.1107/S2056989025004025","url":null,"abstract":"<div><div>The structure of four <em>bis</em>(tri­phenyl­phosphine)phenyl­palladium(II) iodides isolated after completion of Sonogashira coupling reactions, in which the aryl iodide was used in slight excess, are reported.</div></div><div><div>The structures of four palladium complexes serendipitously isolated after palladium-catalyzed Sonogashira coupling of aryl iodides with terminal alkynes are reported, namely [3,5-bis­(tri­fluoro­meth­yl)phen­yl]iodido­bis­(tri­phenyl­phosphane)palladium(II), [Pd(C₈H₃F₆)I(C₁₈H₁₅P)₂], <strong>1</strong>, (3,5-di­nitro­phen­yl)iodido­bis­(tri­phenyl­phosphane)palladium(II) ethyl acetate monosolvate, [Pd(C₆H₃N₂O₄)I(C₁₈H₁₅P)₂]·C₄H₈O₂, <strong>2</strong>, (2,3,4-di­fluoro­phen­yl)iodido­bis­(tri­phen­yl­phosphane)palladium(II), [Pd(C₆H₂F₃)I(C₁₈H₁₅P)₂], <strong>3</strong>, and (2,4,6-di­fluoro­phen­yl)iodido­bis­(tri­phenyl­phosphane)palladium(II) di­chloro­methane disolvate, [Pd(C₆H₂F₃)I(C₁₈H₁₅P)₂]·2CH₂Cl₂, <strong>4</strong>. These complexes were isolated as red/orange crystals that co-eluted with the organic products of each reaction during flash chromatography. These complexes are oxidative addition products ArPdI(PPh₃)₂ where Ar = 3,5-bis­(tri­fluoro­meth­yl)phenyl, 3,5-di­nitro­phenyl, 2,3,4-tri­fluoro­phenyl and 2,4,6-tri­fluoro-3,5-di­iodo­phenyl. The isolation of these complexes provides some insight into the possible fate of the palladium catalyst.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 492-496"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 coordination compound of cadmium nitrate with 2-amino­benzoxazole","authors":"Surayyo Razzoqova ,&nbsp;Yodgor Ruzimov ,&nbsp;Akobir Toshov ,&nbsp;Batirbay Torambetov ,&nbsp;Aziz Ibragimov ,&nbsp;Jamshid Ashurov ,&nbsp;Shakhnoza Kadirova","doi":"10.1107/S2056989025004049","DOIUrl":"10.1107/S2056989025004049","url":null,"abstract":"<div><div>The Cd^II atom in the title complex [Cd(NO₃)₂(2AB)₄] (2AB is 2-amino­benzaxole; C₇H₆N₂O) has a distorted octa­hedral coordination environment. In the crystal structure, several N—H⋯O inter­actions lead to the formation of layers parallel to (001).</div></div><div><div>A coordination complex of cadmium nitrate [Cd(NO₃)₂] with 2-amino­benzaxole (2AB; C₇H₆N₂O), namely, tetra­kis­(2-amino­benzoxazole-κ<em>N</em>¹)bis­(nitrato-κ<em>O</em>)cadmium(II), [Cd(NO₃)₂(2AB)₄], has been synthesized from ethanol solutions of Cd(NO₃)₂·H₂O and 2AB. The asymmetric unit comprises half a mol­ecule of [Cd(NO₃)₂(2AB)₄], with the Cd^II atom positioned on a twofold rotation axis. In the completed mol­ecular complex, four 2AB ligands and two nitrate anions each coordinate monodentately to the Cd^II atom, leading to a distorted octa­hedral coordination environment. The crystal structure of [Cd(NO₃)₂(2AB)₄] exhibits several N—H⋯O inter­actions, resulting in the formation of a layered assembly parallel to (001). Hishfeld surface analysis was used to qu­antify the inter­molecular inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 482-485"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 Fmoc-β-amino butyric acid and Fmoc carbamate","authors":"Mubarak Abubakar Magaji ,&nbsp;Beining Chen ,&nbsp;Craig Collumbine Robertson","doi":"10.1107/S2056989025003810","DOIUrl":"10.1107/S2056989025003810","url":null,"abstract":"<div><div>In the context of the development of synthetic routes that facilitate the incorporation of β-amino acids into peptide synthesis, the synthesis, crystal structure and Hirshfeld surface analysis are reported of fluorenyl­meth­oxy­carbonyl (Fmoc) protected β-amino butyric acid. The importance of pH control in the reaction employing Fmoc-N₃ is demonstrated with another β-amino acid analogue from which Fmoc carbamate was identified as the major product.</div></div><div><div>In the context of the development of synthetic routes that facilitate the incorporation of β-amino acids into peptide synthesis, the synthesis, crystal structure and Hirshfeld surface analysis are reported of fluorenyl­meth­oxy­carbonyl (Fmoc) protected β-amino butyric acid, namely, 3-{[(9<em>H</em>-fluoren-9-ylmeth­oxy)carbon­yl]amino}­butanoic acid, C₁₉H₁₉NO₄. The importance of pH control in the reaction employing Fmoc-N₃ is demonstrated with another β-amino acid analogue from which Fmoc carbamate was identified as the major product.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 486-491"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Syntheses and structures of 1-[2,2-di­chloro-1-hy­droxy-3-(4-methyl­phen­yl)-3-oxoprop­yl]urea and 1-[2,2-di­chloro-3-(4-fluoro­phen­yl)-1-hy­droxy-3-oxoprop­yl]urea","authors":"Firudin I. Guseinov ,&nbsp;Tuncer Hökelek ,&nbsp;Ksenia A. Afanaseva ,&nbsp;Elena V. Shuvalova ,&nbsp;Lev M. Glukhov ,&nbsp;Aida I. Samigullina ,&nbsp;Alebel N. Belay","doi":"10.1107/S2056989025004359","DOIUrl":"10.1107/S2056989025004359","url":null,"abstract":"<div><div>The title compounds, C₁₀H₉Cl₂FN₂O₃, (<strong>I</strong>), and C₁₁H₁₂Cl₂N₂O₃, (<strong>II</strong>), are α,α-dihalo-β-diketone urea derivatives, which contain 4-fluoro­phenyl and <em>p</em>-tolyl groups, respectively. The conformation about the C_O—C_Cl2—C_O—N_u (O = keto, Cl2 = di­chloro, u = urea) bond is <em>anti</em> in (<strong>I</strong>) and <em>gauche</em> in (<strong>II</strong>). In the crystals of both compounds, O—H⋯O hydrogen bonds generate inversion dimers and the dimers are linked into (100) layers by N—H⋯O hydrogen bonds.</div></div><div><div>The title compounds, C₁₀H₉Cl₂FN₂O₃, (<strong>I</strong>), and C₁₁H₁₂Cl₂N₂O₃, (<strong>II</strong>), are α,α-dihalo-β-diketone urea derivatives, which contain 4-fluoro­phenyl and <em>p</em>-tolyl groups, respectively. The conformation about the C_O—C_Cl2—C_O—N_u (O = keto, Cl2 = di­chloro, u = urea) bond is <em>anti</em> in (<strong>I</strong>) and <em>gauche</em> in (<strong>II</strong>). In the crystals of both compounds, O—H⋯O hydrogen bonds generate inversion dimers and the dimers are linked into (100) layers by N—H⋯O hydrogen bonds. The Hirshfeld surface analyses of the crystal structures indicate that the most important contributions for the crystal packings are from H⋯O/O⋯H (22.3%), H⋯H (20.9%), H⋯Cl/Cl⋯H (15.6%) and H⋯C/C⋯H (10.3%) for (I) and H⋯H (31.7%), H⋯O/O⋯H (25.1%), H⋯Cl/Cl⋯H (21.1%) and H⋯C/C⋯H (9.5%) for (II).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 538-542"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal engineering of a 1:1 5-fluoro­cytosine–4-hy­droxy­benzaldehyde cocrystal: insights from X-ray crystallography and Hirshfeld analysis","authors":"Marimuthu Sangavi ,&nbsp;Marimuthu Mohana ,&nbsp;Ray J. Butcher ,&nbsp;Colin D. McMillen","doi":"10.1107/S2056989025004463","DOIUrl":"10.1107/S2056989025004463","url":null,"abstract":"<div><div>The cocrystal of 5-fluoro­cytosine and 4-hy­droxy­benzaldehyde (1/1), C₄H₄FN₃O·C₇H₆O₂, crystallizes in the monoclinic <em>P</em>2₁/<em>c</em> space group. The crystal structure features a robust supra­molecular network stabilized by N—H⋯O, N—H⋯N, O—H⋯O, C—H⋯O and C–H⋯F hydrogen bonds, forming diverse ring motifs including <em>R</em>₂²(8), <em>R</em>₄⁴(22), <em>R</em>₆⁶(32), and <em>R</em>₈⁸(34). Additional C—F⋯π inter­actions contribute to the crystal cohesion. Hirshfeld surface analysis reveals that O⋯H/H⋯O contacts dominate the inter­molecular inter­actions, emphasizing the key role of hydrogen bonding in the crystal packing.</div></div><div><div>The 1:1 cocrystal of 5-fluoro­cytosine (5FC) and 4-hy­droxy­benzaldehyde (4HB), C₄H₄FN₃O·C₇H₆O₂ has been synthesized and its structure characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis. The compound crystallizes in the monoclinic <em>P</em>2₁/<em>c</em> space group. A robust supra­molecular architecture is stabilized by N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯F hydrogen bonds, forming <em>R</em>₂²(8), <em>R</em>₄⁴(22), <em>R</em>₆⁶(32), and <em>R</em>₈⁸(34) ring motifs. The N—H⋯O and N—H⋯N hydrogen bonds form strong directional inter­actions, contributing to the <em>R</em>₂²(8) and <em>R</em>₈⁸(34) motifs through dimeric and extended ring structures. O—H⋯O inter­actions link 5FC and 4HB mol­ecules, generating an <em>R</em>₆⁶(32) ring that enhances the packing. Weaker C—H⋯F bonds help form the <em>R</em>₄⁴(22) tetra­meric motif, supporting the overall three-dimensional supra­molecular framework. Additionally, C—F⋯π inter­actions between the fluorine atom and the aromatic ring add further to the crystal cohesion. Hirshfeld surface analysis and two-dimensional fingerprint plots confirm that O⋯H/H⋯O contacts are the most significant, highlighting the central role of hydrogen bonding in the stability and organization of the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 549-553"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of (E)-2-cyano-N′-(3,4,5-tri­meth­oxy­benzyl­idene)acetohydrazide","authors":"Subramani Uma Maheswari ,&nbsp;Srinivasan Senthilkumar ,&nbsp;Sivashanmugam Selvanayagam","doi":"10.1107/S2056989025003913","DOIUrl":"10.1107/S2056989025003913","url":null,"abstract":"<div><div>In the title compound, the crystal packing features strong N—H⋯O hydrogen bonds, which form <em>C</em>(4) chain-motifs.</div></div><div><div>In the title compound, C₁₃H₁₅N₃O₄, the 2-cyano-<em>N</em>′-methyl­ideneacetohydrazide moiety and the trimeth­oxy phenol ring form a dihedral angle of 13.8 (1)°. Inter­molecular N—H⋯O and C—H⋯O hydrogen bonds are observed. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most to the crystal packing (38.3%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 473-475"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of chloro­methyl 2-[2-(2,6-di­chloro­phenyl­amino)­phen­yl]acetate","authors":"Tobias Keydel ,&nbsp;Siva S. M. Bandaru ,&nbsp;Lukas Schulig ,&nbsp;Andreas Link ,&nbsp;Carola Schulzke","doi":"10.1107/S2056989025004074","DOIUrl":"10.1107/S2056989025004074","url":null,"abstract":"<div><div>The previously unknown mol­ecular SCXRD structure and crystal-packing pattern of a diclofenac derivative were assessed in detail including intra- and inter­molecular inter­actions such as hydrogen bonds and halogen bonds. The validity of these inter­actions was further evaluated computationally using QM calculations.</div></div><div><div>The title compound, C₁₅H₁₅Cl₃NO₂, was synthesized from diclofenac and chloro­methyl chloro­sulfate under phase-transfer conditions, and crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em>. As a result of steric strain, the two adjacent aromatic six-membered rings cannot be co-planar, while the terminal ring on one side of the mol­ecule and the methyl acetate moiety atoms on the other reside roughly in the same plane. The angle between the planes of the two aromatic rings is rather wide at 64.27 (8)°. The crystal is tightly packed and consolidated by a large number and notable range of inter­molecular contacts, including relatively strong classical hydrogen bonds but also halogen bonds and even short contacts between chlorine atoms and π-bonds. The inter­molecular inter­actions were further analysed using DFT methods, the results of which are discussed in comparison to the experimental X-ray data.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 510-515"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures and supra­molecular inter­actions of prism[6]arene-based host–guest systems with dihalohexa­nes","authors":"Mickey Vinodh ,&nbsp;Nour O. Abdeljaber ,&nbsp;Fatemeh H. Alipour ,&nbsp;Talal F. Al-Azemi","doi":"10.1107/S2056989025003767","DOIUrl":"10.1107/S2056989025003767","url":null,"abstract":"<div><div>An investigation is reported of the crystal structures, Hirshfeld surface analysis and supra­molecular inter­actions of pereth­oxy prism[6]arene:di­chloro­hexane and pereth­oxy prism[6]arene:di­iodo­hexane host–guest systems.</div></div><div><div>The crystal structures of the supra­molecular systems formed by pereth­oxy prism[6]arene (<strong>PS6</strong>) with 1,6-di­chloro­hexane (<strong>HexCl2</strong>), C₉₀H₉₆O₁₂·2C₆H₁₂Cl₂, and 1,6-di­iodo­hexane (<strong>HexI2</strong>), C₉₀H₉₆O₁₂·2C₆H₁₂I₂, are reported. <strong>PS6</strong> encapsulates these linear dihaloalkanes, creating 1:1 host–guest systems (<strong>PS6·HexCl2</strong> and <strong>PS6·HexI2</strong>). The structural details and host–guest inter­molecular inter­actions within the crystal networks are presented and discussed. In both crystal structures, the prism[6]arene macrocycle adopts a distorted cuboid shape, with the guest positioned perpendicular to its main axis.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 6","pages":"Pages 452-457"},"PeriodicalIF":0.5,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}