scholarly journals The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4′-functionalized terpyridine cations with [ZnCl4]2− as counter-ion

2018 ◽  
Vol 74 (12) ◽  
pp. 1881-1886
Author(s):  
Juan Granifo ◽  
Sebastián Suárez ◽  
Ricardo Baggio
Keyword(s):  
Crystal Structure ◽  
Supramolecular Structure ◽  
Structural Features ◽  
Crystallographic Analysis ◽  
Enrichment Ratio ◽  
Acta Cryst ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Protonated Cation

We report herein the synthesis, crystallographic analysis and a study of the non-covalent interactions observed in the new 4′-substituted terpyridine-based derivative bis[4′-(isoquinolin-2-ium-4-yl)-4,2′:6′,4′′-terpyridine-1,1′′-diium] tris-[tetrachloridozincate(II)], (C24H19N4)2[ZnCl4]3 or (44TPH3)2[ZnCl4]3, where (44TPH3)3+ is the triply protonated cation 4′-(isoquinolinium-4-yl)-4,2′:6′,4′′ terpyridinium. The compound is similar in its formulation to the recently reported 2,2′:6′,2′′ terpyridinium analogue {bis[4′-(isoquinolin-2-ium-4-yl)-2,2′:6′,2′′-terpyridine-1,1′′-diium] tris[tetrachloridozincate(II)] monohydrate; Granifo et al. (2017). Acta Cryst. C73, 1121–1130}, although rather different and much simpler in its structural features, mainly in the number and type of non-covalent interactions present, as well as in the supramolecular structure they define.

scholarly journals Crystallographic and computational study of a network composed of [ZnCl4]2− anions and triply protonated 4′-functionalized terpyridine cations

2017 ◽  
Vol 73 (12) ◽  
pp. 1121-1130 ◽  
Author(s):  
Juan Granifo ◽  
Sebastián Suárez ◽  
Fernando Boubeta ◽  
Ricardo Baggio
Keyword(s):  
Computational Study ◽  
Noncovalent Interactions ◽  
Global Analysis ◽  
Crystallographic Analysis ◽  
Enrichment Ratio ◽  
Acta Cryst ◽  
Packing Arrangement ◽  
Point To Point ◽  
The Individual ◽  
Protonated Cation

We report herein the synthesis, crystallographic analysis and a study of the noncovalent interactions observed in the new 4′-substituted terpyridine-based derivative bis[4′-(isoquinolin-2-ium-4-yl)-2,2′:6′,2′′-terpyridine-1,1′′-diium] tris[tetrachloridozincate(II)] monohydrate, (C24H19N4)2[ZnCl4]3·H2O or (ITPH3)2[ZnCl4]3·H2O, where (ITPH3)3+ is the triply protonated cation derived from 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine (ITP) [Granifo et al. (2016). Acta Cryst. C72, 932–938]. The (ITPH3)3+ cation presents a number of interesting similarities and differences compared with its neutral ITP relative, mainly in the role fulfilled in the packing arrangement by the profuse set of D—H...A [D (donor) = C, N or O; A (acceptor) = O or Cl], π–π and anion...π noncovalent interactions present. We discuss these interactions in two different complementary ways, viz. using a point-to-point approach in the light of Bader's theory of Atoms In Molecules (AIM), analyzing the individual significance of each interaction, and in a more `global' analysis, making use of the Hirshfeld surfaces and the associated enrichment ratio (ER) approach, evaluating the surprisingly large co-operative effect of the superabundant weaker contacts.

Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study

2016 ◽  
Vol 40 (12) ◽  
pp. 10116-10126 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Farhad Akbari Afkhami ◽  
Himanshu Sekhar Jena ◽  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
...  
Keyword(s):  
Self Assembly ◽  
Building Block ◽  
Theoretical Study ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Self-assembly of Zn(ii) compounds is influenced by a counter ion and non-covalent interactions.

scholarly journals Synthesis, crystal structure, and non-covalent interactions in ethyl 4-hydrazinobenzoate hydrochloride

2019 ◽  
Vol 1177 ◽  
pp. 363-370 ◽  
Author(s):  
Jelem Restrepo ◽  
Christopher Glidewell ◽  
Néstor Cubillán ◽  
Ysaias Alvarado ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Quinine dihydrochloride hemihydrate

IUCrData ◽  
2021 ◽  
Vol 6 (4) ◽  
Author(s):  
Grace I. Anderson ◽  
Sophia Bellia ◽  
Matthias Zeller ◽  
Patrick C. Hillesheim ◽  
Arsalan Mirjafari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Long Range ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Hydrogen Atoms ◽  
Non Covalent Interactions ◽  
Long Range Ordering ◽  
Covalent Interactions

Numerous non-covalent interactions link together discrete molecules in the crystal structure of the title compound, 2C20H26N2O2 2+·4Cl−·H2O {systematic name: 4-[(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate}. A combination of hydrogen bonding between acidic H atoms and the anions in the asymmetric unit forms a portion of the observed hydrogen-bonded network. π–π interactions between the aromatic portions of the cation appear to play a role in the formation of the long-range ordering. One ethylene double bond was found to be disordered. The disorder extends to the neighboring carbon and hydrogen atoms.

Synthesis, Crystal Structure and Non-covalent Interactions Analysis of Novel N-substituted Thiosemicarbazone

2019 ◽  
Vol 35 (3) ◽  
pp. 471-477 ◽  
Author(s):  
Xing Zhang ◽  
Jie Huang ◽  
Yu Zhang ◽  
Fan Qi ◽  
Sifan Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks

CrystEngComm ◽  
2019 ◽  
Vol 21 (20) ◽  
pp. 3151-3157 ◽  
Author(s):  
Sarah N. Johnson ◽  
Thomas L. Ellington ◽  
Duong T. Ngo ◽  
Jorge L. Nevarez ◽  
Nicholas Sparks ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Building Blocks ◽  
Molecular Assembly ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Non Covalent Interactions ◽  
Density Functional Theory Computations ◽  
Covalent Interactions

One co-crystal structure characterized to identify and quantify various non-covalent interactions with spectroscopy, X-ray crystallography and density functional theory computations.

scholarly journals Structure and Dynamics of an Archeal Monoglyceride Lipase from Palaeococcus ferrophilus as Revealed by Crystallography and In Silico Analysis

Biomolecules ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 533
Author(s):  
Geoffray Labar ◽  
Nathalie Brandt ◽  
Amaury Flaba ◽  
Johan Wouters ◽  
Laurence Leherte
Keyword(s):  
Crystal Structure ◽  
In Silico Analysis ◽  
Binding Pocket ◽  
Structural Features ◽  
Crystallographic Analysis ◽  
Monoglyceride Lipase ◽  
Binding Pockets ◽  
Lid Domain ◽  
Silico Analysis

The crystallographic analysis of a lipase from Palaeococcus ferrophilus (PFL) previously annotated as a lysophospholipase revealed high structural conservation with other monoglyceride lipases, in particular in the lid domain and substrate binding pockets. In agreement with this observation, PFL was shown to be active on various monoacylglycerols. Molecular Dynamics (MD) studies performed in the absence and in the presence of ligands further allowed characterization of the dynamics of this system and led to a systematic closure of the lid compared to the crystal structure. However, the presence of ligands in the acyl-binding pocket stabilizes intermediate conformations compared to the crystal and totally closed structures. Several lid-stabilizing or closure elements were highlighted, i.e., hydrogen bonds between Ser117 and Ile204 or Asn142 and its facing amino acid lid residues, as well as Phe123. Thus, based on this complementary crystallographic and MD approach, we suggest that the crystal structure reported herein represents an open conformation, at least partially, of the PFL, which is likely stabilized by the ligand, and it brings to light several key structural features prone to participate in the closure of the lid.

Sign in / Sign up

Export Citation Format

Share Document