scholarly journals Crystal structures of 2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene and 2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane disolvate

2018 ◽  
Vol 74 (2) ◽  
pp. 167-171 ◽  
Author(s):  
Pia Fangmann ◽  
Marc Schmidtmann ◽  
Rüdiger Beckhaus
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Stacking Interactions ◽  
Bridging Ligands ◽  
Π Stacking ◽  
Solvent Molecules

The crystal structures of two substituted HATN (hexaazatrinaphthylene) derivatives, namely 2,3,8,9,14,15-hexamethyl- and 2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18- hexazatrinaphthylene (HATNMe6 and HATNPh6), are reported. Whereas the structure of the methyl-substituted derivative (HATNMe6) contains no solvent molecules (C30H24N6), the hexaphenyl-substituted structure (HATNPh6) contains two molecules of dichloromethane (C60H36N6·2CH2Cl2). This class of planar bridging ligands is known for its electron-deficient systems and its ability to form π–π stacking interactions. Indeed, in both crystal structures strong π–π stacking interactions are observed, but with different packing features. The dichloromethane molecules in the crystal structure of HATNPh6 are situated in the voids and are involved in C—H...N contacts to the nitrogen atoms of the pyrazine units.

scholarly journals Noncovalent Interactions between 1,3,5-Trifluoro-2,4,6-triiodobenzene and a Series of 1,10-Phenanthroline Derivatives: A Combined Theoretical and Experimental Study

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 140 ◽  
Author(s):  
Yu Zhang ◽  
Jian-Ge Wang ◽  
Weizhou Wang
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Quantum Chemical ◽  
Halogen Bond ◽  
Noncovalent Interactions ◽  
Stacking Interactions ◽  
Halogen Bonds ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Structural Competition

How many strong C−I⋯N halogen bonds can one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule form in a crystal structure? To answer this question, we investigated in detail the noncovalent interactions between 1,3,5-trifluoro-2,4,6-triiodobenzene and a series of 1,10-phenanthroline derivatives by employing a combined theoretical and experimental method. The results of the quantum chemical calculations and crystallographic experiments clearly show that there is a structural competition between a C−I⋯N halogen bond and π⋯π stacking interaction. For example, when there are much stronger π⋯π stacking interactions between two 1,10-phenanthroline derivative molecules or between two 1,3,5-trifluoro-2,4,6-triiodobenzene molecules in the crystal structures, then one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule forms only one C−I⋯N halogen bond with one 1,10-phenanthroline derivative molecule. Another example is when π⋯π stacking interactions in the crystal structures are not much stronger, one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule can form two C−I⋯N halogen bonds with two 1,10-phenanthroline derivative molecules.

scholarly journals Structure of cis-dichlorobis(1,10-phenanthroline)manganese(II) and cis-dichlorobis(2,2´-bipyridine)manganese(II)

2014 ◽  
Vol 7 (1) ◽  
pp. 15-19 ◽  
Author(s):  
Danica Čechová ◽  
Alena Martišková ◽  
Jan Moncol
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Octahedral Geometry ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Pyridine Nitrogen

Abstract The crystal structures of the title compounds, [Mn(phen)2Cl2] (I) and [Mn(bipy)2Cl2] (II), have been determined at 150 K. The manganese atoms in both compounds are coordinated by four pyridine nitrogen atoms from two 1,10-phenanthroline or 4,4´-bipyridine ligands and two chloride anions, resulting in a distorted cis-MnN4Cl2 octahedral geometry. Both complexes are connected through C-H・・・Cl hydrogen bonds into frameworks. The π-π stacking interactions are observed in crystal structure of both ones.

A new method of syntheses of 18-membered macrocyclic diphenyltin(IV) compounds and crystal structures of {Ph2Sn[S(C6H3NO)O]}3·Y (Y = 2H2O or 4C6H6) and {Ph3Sn[S(C6H3NO)O]SnPh3(EtOH)}·[EtOH]

2004 ◽  
Vol 82 (5) ◽  
pp. 608-615 ◽  
Author(s):  
Chunlin Ma ◽  
Qin Jiang ◽  
Rufen Zhang
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
New Method ◽  
Macrocyclic Compounds ◽  
X Ray ◽  
Stacking Interaction ◽  
Π Stacking ◽  
Triphenyltin Chloride ◽  
Π Stacking Interaction ◽  
Solvent Molecules

Two diphenyltin(IV) compounds: {Ph2Sn[S(C6H3NO)O]}3·Y (Y = 2H2O, 1; 4C6H6, 2) have been unexpectedly obtained by the reactions of triphenyltin chloride with 2-mercaptonicotinic acid in the presence of Et3N. However, by the reaction of the same reactants in the presence of EtONa, only a new triphenyltin(IV) compound ({Ph3Sn[S(C6H3NO)O]SnPh3(EtOH)}·[EtOH], 3) was obtained. The X-ray analyses reveal that compounds 1 and 2 are trinuclear, 18-membered macrocyclic compounds while 3 is a dinuclear compound. Specially, π-π stacking interaction was recognized in crystals of compound 1, which makes it a dimer. Co-crystallization was found in the crystals of all the three compounds 1, 2, and 3, the co-crystallized solvent molecules are water, benzene, and ethanol molecules, respectively. A possible dephenylation mechanism of 1 and 2 was illustrated in detail.Key words: triphenyltin, 2-mercaptonicotinic acid, dephenylation, macrocyclic, π-π stacking interaction, co-crystallization, crystal structure.

scholarly journals Crystal structures of ethyl {2-[4-(4-isopropylphenyl)thiazol-2-yl]phenyl}carbamate and ethyl {2-[4-(3-nitrophenyl)thiazol-2-yl]phenyl}carbamate

2016 ◽  
Vol 72 (9) ◽  
pp. 1321-1325
Author(s):  
Elena V. Sukhonosova ◽  
Sergey A. Sokov ◽  
Gennady I. Ostapenko ◽  
Alexander S. Bunev ◽  
Pavel V. Dorovatovskii ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Stacking Interactions ◽  
Π Stacking

The title compounds, C21H22N2O2S (I) and C18H15N3O4S (II), are structural analogs of the alkaloid Thiosporine B. Both molecules adopt a near-planar V-shaped conformation, which is consolidated by intramolecular N—H...N and C—H...O hydrogen bonds. The crystal structure of (I) consists of mlecular stacks along theaaxis, in which the molecules are linked to each other by π(S)...π(C) interactions. In the crystal of (II), molecules are linked into chains by C—H...O hydrogen bonds and the chains are cross-linked into (100) sheets by π–π stacking interactions.

scholarly journals Structures of copper(II) 2-chlorobenzoate monohydrate and copper(II) 3,5-dichlorobenzoate trihydrate

2012 ◽  
Vol 5 (1) ◽  
pp. 15-20 ◽  
Author(s):  
Jana Medvecká ◽  
Jozef Halaška ◽  
Klaudia Jomova ◽  
Jan Moncol
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Structures ◽  
Mononuclear Complex ◽  
Stacking Interactions ◽  
Dimeric Complex ◽  
Π Stacking ◽  
Coordinated Water ◽  
Oxygen Atoms

Structures of copper(II) 2-chlorobenzoate monohydrate and copper(II) 3,5-dichlorobenzoate trihydrate The crystal structures of the title compounds, [Cu2(μ2-2-Clbz)4(H2O)2] (1) and [Cu(3,5-Cl2bz)2(H2O)3] (2), have been redetermined at 150 K. The compound 1 forms dimeric complex where two Cu2+ cations are bridged through four 2-chlorobenzoate ligands. The Cu2+ ion in 1 is pentacoordinated by four oxygen atoms of bridging 2-chlorobenzoate ligands and one coordinated water molecule. The compound 2 forms mononuclear complex, where the Cu2+ ion is pentacoordinated by two oxygen atoms of monodentate 3,5-dichlorobenzoate ligands and three coordinated water molecule. Both complexes are connected through O—H· · ·O hydrogen bonds into frameworks. The π-π stacking interactions are also observed in crystal structure of 2.

scholarly journals Crystal structures of dichloridopalladium(II), -platinum(II) and -rhodium(III) complexes containing 8-(diphenylphosphanyl)quinoline

2015 ◽  
Vol 71 (5) ◽  
pp. 447-451 ◽  
Author(s):  
Takayoshi Suzuki ◽  
Hiroshi Yamaguchi ◽  
Masayuki Fujiki ◽  
Akira Hashimoto ◽  
Hideo D. Takagi
Keyword(s):  
Crystal Structures ◽  
Chelate Ring ◽  
Bidentate Ligand ◽  
Stacking Interactions ◽  
Complex Molecules ◽  
Π Stacking ◽  
Square Planar ◽  
Phenyl Rings ◽  
Π Stacking Interaction ◽  
Solvent Molecules

The crystal structures of dichloridopalladium(II), -platinum(II) and -rhodium(III) complexes containing 8-(diphenylphosphanyl)quinoline, (SP-4)-[PdCl2(C21H16NP)], (1) [systematic name: dichlorido(8-diphenylphosphanylquinoline)palladium(II)], (SP-4)-[PtCl2(C21H16NP)]·CH2Cl2, (2) [systematic name: dichlorido(8-diphenylphosphanylquinoline)platinum(II) dichloromethane monosolvate], and (OC-6–32)-[RhCl2(C21H16NP)2]PF6·0.5CH2Cl2·0.5CH3OH, (3) [systematic name:cis-dichloridobis(8-diphenylphosphanylquinoline)rhodium(III) hexafluoridophosphate dichloromethane/methanol hemisolvate] are reported. In these complexes, the phosphanylquinoline acts as a bidentate ligand, forming a planar asymmetrical five-membered chelate ring. The palladium(II) and platinum(II) complex molecules in (1) and (2), respectively, show a typical square-planar coordination geometry and form a dimeric structure through an intermolecular π–π stacking interaction between the quinolyl rings. The centroid–centroid distances between the stacked six-membered rings in (1) and (2) are 3.633 (2) and 3.644 (2) Å, respectively. The cationic rhodium(III) complex in (3) has acis(Cl),cis(P),cis(N)(OC-6–32) configuration of the ligands, in which two kinds of intramolecular π–π stacking interactions are observed: between the quinolyl and phenyl rings and between two phenyl rings, the centroid–centroid distances being 3.458 (2) and 3.717 (2) Å, respectively. The PF6−anion in (3) is rotationally disordered, the site occupancies of each F atom being 0.613 (14) and 0.387 (14). The CH2Cl2and CH3OH solvent molecules are also disordered and equal site occupancies of 0.5 are assumed.

scholarly journals Crystal structures of twoansa-titanocene trifluoromethanesulfonate complexes bearing the Me2Si(C5Me4)2ligand

2016 ◽  
Vol 72 (12) ◽  
pp. 1833-1835 ◽  
Author(s):  
Monty Kessler ◽  
Christian Godemann ◽  
Anke Spannenberg ◽  
Torsten Beweries
Keyword(s):  
Crystal Structures ◽  
Metal Atom ◽  
Stacking Interactions ◽  
Monodentate Ligand ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry ◽  
Π Stacking ◽  
Centroid Distance ◽  
Solvent Molecules

The crystal structures of twoansa-titanocene trifluoromethanesulfonate complexes bearing the Me2Si(C5Me4)2ligand are reported, namely [dimethylbis(η5-tetramethylcyclopentadienyl)silane](trifluoromethanesulfonato-κ2O,O′)titanium(III) toluene monosolvate, [Ti(CF3O3S)(C20H30Si)]·C7H8,1, and chlorido[dimethylbis(η5-tetramethylcyclopentadienyl)silane](trifluoromethanesulfonato-κO)titanium(IV), [Ti(CF3O3S)(C20H30Si)Cl],2. Both complexes display a bent metallocene unit, the metal atom being coordinated in a distorted tetrahedral geometry, with the trifluoromethanesulfonate anion acting as a bidentate or monodentate ligand in1and2, respectively. In1, weak π–π stacking interactions involving the toluene solvent molecules [centroid-to-centroid distance = 3.9491 (11) Å] are observed.

scholarly journals Crystal structure of bis(1,10-phenanthroline-κ2N,N′)(1,3-thiazole-2-thiolato-κ2S2,N)nickel(II) hexafluoridophosphate 1,4-dioxane sesquisolvate

2017 ◽  
Vol 73 (4) ◽  
pp. 590-593
Author(s):  
Keisuke Kai ◽  
Tomohiko Hamaguchi ◽  
Isao Ando
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Zigzag Chain ◽  
Stacking Interactions ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Chelating Ligand ◽  
Solvent Molecules ◽  
Unexpected Product

The title salt, [Ni(C3H2NS2)(C12H8N2)2]PF6·1.5C4H8O2, was the unexpected product on making an attempt to prepare an [Ni(2-mercaptothiazolate)(1,10-phenanthroline)]+complex by reaction of [NiCl2(1,10-phenanthroline)] with 2-mercaptothiazolate. In the resulting complex, the 2-mercaptothiazolate anion acts as a chelating ligand, which coordinates to the NiIIion with the thiazolyl N and thiolate S atoms. In the crystal, π–π stacking interactions between the coordinating 1,10-phenanthroline molecules of adjacent complexes result in a zigzag chain running parallel to thecaxis. Weak C—H...X(X= O, F) hydrogen-bonding interactions between the chains and 1,4-dioxane solvent molecules and PF6−counter-anions lead to the formation of sheets parallel to theacplane.

X-ray Crystal Structure of Gallium Tris- (8-hydroxyquinoline):  Intermolecular π−π Stacking Interactions in the Solid State

1999 ◽  
Vol 11 (3) ◽  
pp. 530-532 ◽  
Author(s):  
Yue Wang ◽  
Weixing Zhang ◽  
Yanqin Li ◽  
Ling Ye ◽  
Guangdi Yang
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Stacking Interactions ◽  
X Ray ◽  
Π Stacking

scholarly journals Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ4N]iron(II)

2014 ◽  
Vol 70 (2) ◽  
pp. m35-m35
Author(s):  
Jing-Wei Dai ◽  
Zhao-Yang Li ◽  
Osamu Sato
Keyword(s):  
Hydrogen Bonds ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Stacking Interactions ◽  
Supramolecular Architecture ◽  
Two Dimensional ◽  
Π Stacking ◽  
Centroid Distance ◽  
Solvent Molecules ◽  
Amine Ligand

In the title complex, [Fe(NCS)2(C18H18N4)], the FeIIcation is chelated by a tris(2-pyridylmethyl)amine ligand and coordinated by two thiocyanate anions in a distorted N6octahedral geometry. In the crystal, weak C—H...S hydrogen bonds and π–π stacking interactions between parallel pyridine rings of adjacent molecules [centroid–centroid distance = 3.653 (3) Å] link the molecules into a two-dimensional supramolecular architecture. The structure contains voids of 124 (9) Å3, which are free of solvent molecules.

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