Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of bis-(1,3-di-meth-oxy-imidazolin-2-yl-idene)silver(I) hexa-fluorido-phosphate, N-heterocyclic carbene (NHC) complex.

ABSTRACT: The title salt, [Ag(C5H8N2O2)2]PF6, was obtained by deprotonation and metalation of 1,3-di-meth-oxy-imidazolium hexa-fluorido-phosphate using silver(I) oxide in methanol. The C-Ag-C angle in the cation is 178.1?(2)°, and the N-C-N angles are 101.1?(4) and 100.5?(4)°. The meth-oxy groups adopt an anti conformation. In the crystal, anions (A) are sandwiched between cations (C) in a layered arrangement {C…A…C} n stacked along [001]. Within a C…A…C layer, the hexafluoridophosphate anions accept several C-H?F hydrogen bonds from the cationic complex.

SUBMITTER: Rietzler B

PROVIDER: S-EPMC4719859 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of bis-(1,3-di-meth-oxy-imidazolin-2-yl-idene)silver(I) hexa-fluorido-phosphate, N-heterocyclic carbene (NHC) complex.

Rietzler Barbara B Laus Gerhard G Kahlenberg Volker V Schottenberger Herwig H

Acta crystallographica. Section E, Crystallographic communications 20151209 Pt 12

The title salt, [Ag(C5H8N2O2)2]PF6, was obtained by deprotonation and metalation of 1,3-di-meth-oxy-imidazolium hexa-fluorido-phosphate using silver(I) oxide in methanol. The C-Ag-C angle in the cation is 178.1 (2)°, and the N-C-N angles are 101.1 (4) and 100.5 (4)°. The meth-oxy groups adopt an anti conformation. In the crystal, anions (A) are sandwiched between cations (C) in a layered arrangement {C…A…C} n stacked along [001]. Within a C…A…C layer, the hexafluoridophosphate anions accept seve ...[more]

PMID: 26870450

Similar Datasets

4-Alkylated Silver-N-Heterocyclic Carbene (NHC) Complexes with Cytotoxic Effects in Leukemia Cells.

Project description:Computational chemistry has shown that backbone-alkylated imidazoles ought to be efficient ligands for transition metal catalysts with improved carbene-to-metal donation. In this work, such alkylated imidazoles were synthesized and complexed with silver(I) by means of an eight/nine-step synthetic pathway we devised to access a new class of biologically active silver complexes. The synthesis involves selective iodination of the imidazole backbone, followed by Sonogashira coupling to replace the backbone iodine. The installed alkyne moiety is then subjected to reductive hydrogenation with Pearlman's catalyst. The imidazole N1 atom is arylated by the palladium-catalyzed Buchwald N-arylation method. The imidazole N3 position was then methylated with methyl iodine, whereupon the synthesis was terminated by complexation of the imidazolium salt with silver(I) oxide. The synthetic pathway provided an overall yield of ?20?%. The resulting complexes were tested in vitro against HL60 and MOLM-13 leukemic cells, two human-derived cell lines that model acute myeloid leukemia. The most active compounds exhibiting low IC50 values of 14 and 27??M, against HL60 and MOLM-13 cells, respectively. The imidazole side chain was found to be essential for high cytotoxicity, as the imidazole complex bearing a C7 side chain at the 4-position was four- to sixfold more potent than the corresponding imidazole elaborated with a methyl group.

| S-EPMC4576820 | biostudies-literature

Crystal structure of bis-(propane-1,3-diaminium) hexa-fluorido-aluminate di-aqua-tetra-fluorido-aluminate tetra-hydrate.

Project description:The title compound, (C3H12N2)2[AlF6][AlF4(H2O)2]·4H2O, was obtained by a solvothermal method in ethanol as solvent and with aluminium hydroxide, HF and 1,3-di-amino-propane as educts. The asymmetric unit contains a quarter each of two crystallographically independent propane-1,3-di-ammonium dicat-ions, [AlF6](3-) and [AlF4(H2O)2](-) anions and four water mol-ecules. The cations, anions and three of the independent water mol-ecules are situated on special positions mm, while the fourth water mol-ecule is disordered about a mirror plane. In the crystal, inter-molecular N-H?F and O-H?F hydrogen bonds link the cations and anions into a three-dimensional framework with the voids filled by water mol-ecules, which generate O-H?O hydrogen bonds and further consolidate the packing.

| S-EPMC4257444 | biostudies-literature

Crystal structure of bis-(propane-1,3-di-ammonium) hexa-fluorido-aluminate fluoride trihydrate.

Project description:The title compound, (C3H10N2)2[AlF6]F·3H2O, was obtained using the solvothermal method with aluminium hydroxide, HF and propane-1,3-di-amine as precursors in ethanol as solvent. The structure consists of isolated [AlF6](3-) octa-hedra, diprotonated propane-1,3-di-amine cations [(H2dap)(2+)], free fluoride ions and water mol-ecules of solvation. The Al-F bond lengths in the octa-hedral [AlF6](3-) anions range from 1.7690?(19) to 1.8130?(19)?Å, with an average value of 1.794?Å. Each [AlF6](3-) anion is surrounded by three water mol-ecules and by six diprotonated amine cations. The 'free' fluoride ion is hydrogen bonded to four H atoms belonging to four dications and has a distorted tetra-hedral geometry. The three water mol-ecules are connected by hydrogen bonds, forming trimers that connect the AlF6 octa-hedra and dications into a three-dimensional framework.

| S-EPMC4186155 | biostudies-literature

catena-Poly[[[N'-(4-cyano-benzyl-idene)nicotinohydrazide)silver(I)]-μ-N'-(4-cyano-benzyl-idene)nicotinohydrazide] hexa-fluorido-phosphate].

Project description:In the title polymer, {[Ag(C(14)H(10)N(4)O)(2)]PF(6)}(n), each Ag(I) ion is coordinated by two N atoms from two pyridyl rings of independent N'-(4-cyano-benzyl-idene)nicotinohydrazide ligands, and one N atom from one carbonitrile group of a symmetry-related ligand in a distorted T-shaped geometry. The ligands exhibit two modes of coordination. One acts as a bridge connecting Ag atoms to form one-dimensional chains along [01]. The other acts as a terminal monodentate ligand, coordinating to Ag through its pyridyl N atom. Two neighbouring anti-parallel chains in the crystal are connected through N-H⋯O hydrogen bonds. Other adjacent chains are packed via Ag⋯O inter-actions, with Ag⋯O separations of 2.876 (2) Å. In addition, PF(6) (-) counter-anions inter-act with the hydrazone groups through N-H⋯F hydrogen bonds. The PF(6) (-) anion is disordered over two sites, with occupancies of 0.773 (8) and 0.227 (8).

| S-EPMC2959965 | biostudies-literature

Bis[1-benzyl-3-(4-methyl-phen-yl)imidazol-2-yl-idene]silver(I) hexa-fluorido-phosphate.

Project description:The title silver N-heterocyclic carbene compound, [Ag(C(17)H(16)N(2))(2)]PF(6), crystallizes as a mononuclear salt. The two imidazole rings, which are almost coplanar [maximum deviation from the least squares plane of 0.05?(2)?Å], are linked by the Ag atom with a C-Ag-C angle of 178.60?(9)°. In the crystal, C-H?F hydrogen bonds, weak ?-? inter-actions [centroid-centroid distances = 3.921?(1) and 3.813?(3)?Å] and C-H?? inter-actions lead to a supermolecular structure.

| S-EPMC3212182 | biostudies-literature

A general synthetic route to [Cu(X)(NHC)] (NHC = N-heterocyclic carbene, X = Cl, Br, I) complexes.

Project description:A one-pot procedure for the synthesis of [Cu(X)(NHC)] (X = Cl, Br, I) is reported. The reaction is applicable to a wide range of saturated and unsaturated NHC ligands, is scalable and proceeds under mild conditions using technical grade solvents in air.

| S-EPMC4155829 | biostudies-other

Energy transfer (EnT) photocatalysis enabled by gold-N-heterocyclic carbene (NHC) complexes.

Project description:We present the use of gold sensitizers [Au(SIPr)(Cbz)] (PhotAu 1) and [Au(IPr)(Cbz)] (PhotAu 2) as attractive alternatives to state-of-the-art iridium-based systems. These novel photocatalysts are deployed in [2 + 2] cycloadditions of diallyl ethers and N-tosylamides. The reactions proceed in short reaction times and in environmentally friendly solvents. [Au(SIPr)Cbz] and [Au(IPr)(Cbz)] have higher triplet energy (E T) values (66.6 and 66.3 kcal mol-1, respectively) compared to commonly used iridium photosensitizers. These E T values permit the use of these gold complexes as sensitizers enabling energy transfer catalysis involving unprotected indole derivatives, a substrate class previously inaccessible with state-of-the-art Ir photocatalysts. The photosynthesis of unprotected tetracyclic spiroindolines via intramolecular [2 + 2] cycloaddition using our simple mononuclear gold sensitizer is readily achieved. Mechanistic studies support the involvement of triplet-triplet energy transfer (TTEnT) for both [2 + 2] photocycloadditions.

| S-EPMC9200118 | biostudies-literature

catena-Poly[[silver(I)-?-N-[(pyridin-2-yl)meth-yl]pyridine-3-amine-?(2) N:N'] hexa-fluorido-phosphate].

Project description:In the title polymeric complex, {[Ag(C11H11N3)]PF6} n , the Ag(I) ion is two-coordinated in a nearly linear coordination geometry [N-Ag-N = 175.98?(9)°] by two pyridine N atoms from two symmetry-related N-[(pyridine-2-yl)meth-yl]pyridine-3-amine ligands. Each Ag(I) ion is bridged by the ligands, forming a helical chain propagating along the b-axis direction. The right- and left-handed helical chains are alternately arranged via Ag?Ag [3.2639?(5)?Å] and ?-? stacking inter-actions [centroid-centroid distance = 3.523?(1)?Å], resulting in the formation of a two-dimensional supra-molecular network extending parallel to (101). Weak Ag?F inter-actions [longest Ag?F inter-action = 3.153?(2)?Å], as well as N-H?F and C-H?F hydrogen-bonding inter-actions, occur between the helical chains and the anions.

| S-EPMC4051042 | biostudies-literature

2-(1,3-Di-thiol-2-yl-idene)-1,3-di-thiole-4-carbaldehyde.

Project description:The structure of the title compound, C7H4OS4, at 100?K has ortho-rhom-bic symmetry. In the crystal, tetra-thia-fulvalene mol-ecules form ?-stacks along the a axis, with a stacking distance of 3.4736?(6)?Å. Along the b axis, parallel stacks are inter-connected with each other through a network of weak C-H?O hydrogen bonds and short S?S contacts [3.4813?(7)?Å]. Additional short S?S contacts [3.4980?(9)?Å] join parallel stacks along the c axis.

| S-EPMC3770418 | biostudies-literature

Bis(3,5-dimethyl-1H-pyrazole-?N)silver(I) hexa-fluorido-anti-monate.

Project description:The title compound, [Ag(C(5)H(8)N(2))(2)]SbF(6), contains an Ag(+) cation almost linearly bonded to two N atoms of dimethylpyrazole ligands [N-Ag-N = 176.54?(18)°]. The structure exhibits hydrogen bonding between the two dimethyl-pyrazole H atoms and two F atoms of one hexa-fluorido-anti-monate anion. Three relatively short Ag?F contacts [2.869?(6), 2.920?(7), and 3.094?(7)?Å] exist between the cation and three different SbF(6) (-) anions. The crystal used for data collection was found to be twinned by non-merohedry, with the two components being related by a 180° rotation around the real or reciprocal a axis. Integration resulted in 11.2% of the total peaks being assigned to component 1, 11.2% to component 2, and 77.6% to both components.

| S-EPMC3099769 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data