skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: A 1:1 flavone cocrystal with cyclic trimeric perfluoro- o -phenylenemercury
The title compound, systematic name tris(μ2-perfluoro-o-phenylene)(μ2-3-phenyl-4H-chromen-4-one)-triangulo-trimercury, [Hg3(C6F4)3(C15H10O2)], crystallizes in the monoclinicP21/nspace group with one flavone (FLA) and one cyclic trimeric perfluoro-o-phenylenemercury (TPPM) molecule per asymmetric unit. The FLA molecule is located on one face of the TPPM acceptor and is linked in an asymmetric coordination of its carbonyl oxygen atom with two Hg centers of the TPPM macrocycle. The angular-shaped complexes pack in zigzag chains where they stackviatwo alternating TPPM–TPPM and FLA–FLA stacking patterns. The distance between the mean planes of the neighboring TPPM macrocycles in the stack is 3.445 (2) Å, and that between the benzo-γ-pyrone moieties of FLA is 3.328 (2) Å. The neighboring stacks are interdigitated through the shortened F...F, CH...F and CH...π contacts, forming a dense crystal structure.  more » « less
Award ID(s):
2122108
PAR ID:
10589562
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
Wiley
Date Published:
Journal Name:
Acta Crystallographica Section E Crystallographic Communications
Volume:
80
Issue:
7
ISSN:
2056-9890
Page Range / eLocation ID:
717 to 720
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. The title molecule, C22H6F8, crystallizes in the monoclinic space groupP21/cwith two unique molecules in the asymmetric unit andZ= 8. Each molecule features a short intramolecularsp2-C—H...F hydrogen bond with H...F separations at 2.363 (14) and 2.270 (14) Å, corresponding to 91 and 87.5% of the sum of the van der Waals radii, and C—H...F angles of 158.3 (14) and 166.8 (14)°, respectively. Each molecule also forms an intermolecular bifurcated CH...(F)2interaction with H...F distances ranging from 2.500 (16) to 2.597 (17) Å. 
    more » « less
  2. The crystal structure of the title compound, C15H20N2orDippIm, is reported. At 106 (2) K, the molecule has monoclinicP21/c symmetry with four molecules in the unit cell. The imidazole ring is rotated 80.7 (1)° relative to the phenyl ring. Intermolecular stabilization primarily results from close contacts between the N atom at the 3-position on the imidazole ring and the C—H bond at the 4-position on the neighboringDippIm, with aryl–aryl distances outside of the accepted distance of 5 Å for π-stacking. 
    more » « less
  3. null (Ed.)
    Copper(I) iodide complexes are well known for displaying a diverse array of structural features even when only small changes in ligand design are made. This structural diversity is well displayed by five copper(I) iodide compounds reported here with closely related piperidine-2,6-dithione (SNS), isoindoline-1,3-dithione (SNS6), and 6-thioxopiperidin-2-one (SNO) ligands: di-μ-iodido-bis[(acetonitrile-κ N )(6-sulfanylidenepiperidin-2-one-κ S )copper(I)], [Cu 2 I 2 (CH 3 CN) 2 (C 5 H 7 NOS) 2 ] ( I ), bis(acetonitrile-κ N )tetra-μ 3 -iodido-bis(6-sulfanylidenepiperidin-2-one-κ S )- tetrahedro -tetracopper(I), [Cu 4 I 4 (CH 3 CN) 4 (C 5 H 7 NOS) 4 ] ( II ), catena -poly[[(μ-6-sulfanylidenepiperidin-2-one-κ 2 O : S )copper(I)]-μ 3 -iodido], [CuI(C 5 H 7 NOS)] n ( III ), poly[[(piperidine-2,6-dithione-κ S )copper(I)]-μ 3 -iodido], [CuI(C 5 H 7 NS 2 )] n ( IV ), and poly[[(μ-isoindoline-1,3-dithione-κ 2 S : S )copper(I)]-μ 3 -iodido], [CuI(C 8 H 5 NS 2 )] n ( V ). Compounds I and II crystallize as discrete dimeric and tetrameric complexes, whereas III , IV , and V crystallize as polymeric two-dimensional sheets. To the best of our knowledge, compound III is the first instance of an extended hexagonal [Cu 3 I 3 ] structure that is not supported by bridging ligands. Structures I , II , and IV display weak to moderately strong Cu...Cu cuprophilic interactions [Cu...Cu internuclear distances range between 2.5803 (10) and 2.8485 (14) Å]. All structures except III display weak hydrogen-bonding interactions between the N—H of the ligand and the μ 2 and μ 3 -I − atoms. Structure III contains classical N–H...O interactions between the SNO ligands that connect the molecules in a three-dimensional framework. Complex V features π–π stacking interactions between the aryl rings of the SNS6 ligands within the same polymeric sheet. In structure IV , there were three partially occupied solvent molecules of dichloromethane and one partially occupied molecule of acetonitrile present in the asymmetric unit. The SQUEEZE routine [Spek (2015). Acta Cryst . C 71 , 9–18] was used to correct the diffraction data for diffuse scattering effects and to identify the solvent molecules. The given chemical formula and other crystal data do not take into account the solvent molecules. 
    more » « less
  4. Bis(triphenylsulfonium) tetrachloridozinc(II), (C18H15S)2[ZnCl4] (I), bis(triphenylsulfonium) tetrachloridocadmium(II), (C18H15S)2[CdCl4] (II), and bis(triphenylsulfonium) tetrachloridomercury(II) methanol monosolvate, (C18H15S)2[HgCl4]·CH3OH (III), each crystallize in the monoclinic space groupP21/n. In all three structures, there are two crystallographically independent triphenylsulfonium (TPS) cations per asymmetric unit, each adopting a distorted trigonal–pyramidal geometry about the S atom (S—C bond lengths in the 1.77–1.80 Å range and C—S—C angles of 100–107°). The [MCl4]2–anions (M= Zn2+, Cd2+, Hg2+) are tetrahedral; their M—Cl bond lengths systematically increase from Zn2+to Hg2+, consistent with the larger ionic radius of the heavier metal. Hirshfeld surface analyses show that H...H and H...C contacts dominate the TPS cation environments, whereas H...Cl and S...Minteractions anchor each [MCl4]2–anion to two surrounding TPS cations. Weak C—H...Cl hydrogen bonds, as well as inversion-centered π–π stacking, generate layers in (I) and (II) and dimeric [(TPS)2–HgCl4]2assemblies in (III). 
    more » « less
  5. The synthesis of the title compound, C 13 H 21 NO 2 S, is reported here along with its crystal structure. This compound crystallizes with two molecules in the asymmetric unit. The sulfonamide functional group of this structure features S=O bond lengths ranging from 1.433 (3) to 1.439 (3) Å, S—C bond lengths of 1.777 (3) and 1.773 (4) Å, and S—N bond lengths of 1.622 (3) and 1.624 (3) Å. When viewing the molecules down the S—N bond, the isopropyl groups are gauche to the aromatic ring. On each molecule, two methyl hydrogen atoms of one isopropyl group are engaged in intramolecular C—H...O hydrogen bonds with a nearby sulfonamide oxygen atom. Intermolecular C—H...O hydrogen bonds and C—H...π interactions link molecules of the title compound in the solid state. 
    more » « less