Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Di-1-adamantylimidazolium (phthalocyaninato)lithium(I) acetone hemisolvate monohydrate.

ABSTRACT: The asymmetric unit of the title compound, (C(23)H(33)N(2))[Li(C(32)H(16)N(8))]·0.5C(3)H(6)O·H(2)O, consists of two symmetry-unrelated lithium phthalocyanine (LiPc(-)) half-anions, centered at (1,0,0) and (0,,0), respectively, the bis-(adamant-yl)imidazolium cation (BAI(+)), occupying a general site, an acetone mol-ecule, disordered about the inversion centre at (0, , ) and a water mol-ecule at a general site. The LiPc(-) anions pack in a stepped pattern enclosing the bis-(adamant-yl)imidazolium cation. Attractions between the anion and cation are mediated by a water mol-ecule which forms O-H⋯N hydrogen bonds. In addition, two C-H⋯O interactions are seen.

SUBMITTER: Grossie DA

PROVIDER: S-EPMC2967910 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4,4'-(Propane-1,3-di-yl)dipiperidinium sulfate monohydrate.

Project description:In the title compound, C(13)H(28)N(2) (2+)·SO(4) (2-)·H(2)O, extensive hydrogen-bonding inter-actions between the protonated 4,4'-(propane-1,3-di-yl)dipiperidinium ions, the sulfate anions and the water mol-ecules lead to a three-dimensional pillared and layered structure with the 4,4'-(propane-1,3-di-yl)-dipiperidinium ions acting as the pillars.

| S-EPMC2960564 | biostudies-literature

3,3'-(1-Oxopropane-1,3-di-yl)bis-(1,3-thia-zolidine-2-thione) chloro-benzene hemisolvate.

Project description:The title compound, C9H12N2OS4·0.5C6H5Cl, which contains two 1,3-thia-zolidine-2-thione rings, is a by-product of the synthesis of 3-acryloyl-1,3-thia-zolidine-2-thione. The dihedral angle between these rings is 79.95?(9)°, with both rings displaying a twisted conformation. The twist angle of the amide group is 5.6?(1)°. In the crystal, the molecules are linked into [001] chains by C-H?O interactions. The chloro-benzene solvent mol-ecule was found to show unresolvable disorder about a centre of inversion and its contribution to the scattering was removed with the SQUEEZE option in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

| S-EPMC3588431 | biostudies-literature

Tri-phenyl-telluronium(IV) bromide acetone hemisolvate.

Project description:The asymmetric unit of the title compound, 2C18H15Te(+)·2Br(-)·C3H6O or Ph3TeBr·0.5Me2CO, contains two crystallographically independent tri-phenyl-telluronium cations, two bromide anions, and one disordered [site-occupancy ratio = 0.581?(7):0.419?(7)] solvent mol-ecule. Inter-ionic Te?Br inter-actions connect the cations and anions into a tetra-meric step-like structure. The primary coordination spheres of both Te atoms are TeC3 trigonal pyramids: three short secondary tellurium-bromine inter-actions expand the coordination geometry of one of the Te atoms to an octa-hedron. While the other Te atom shows only two Te?Br secondary bonding inter-actions, it is also six-coordinated due to a Te?? inter-action [3.769?(2)?Å] with one of the phenyl rings of the adjacent cation.

| S-EPMC3884325 | biostudies-literature

Crystal structures of sodium-, lithium-, and ammonium 4,5-di-hydroxy-benzene-1,3-di-sulfonate (tiron) hydrates.

Project description:The solid-state structures of the Na+, Li+, and NH4+ salts of the 4,5-di-hydroxy-benzene-1,3-di-sulfonate (tiron) dianion are reported, namely disodium 4,5-di-hydroxy-benzene-1,3-di-sulfonate, 2Na+·C6H4O8S22-, μ-4,5-di-hydroxy-benzene-1,3-di-sulfonato-bis-[aqua-lithium(I)] hemihydrate, [Li2(C6H4O8S2)(H2O)2]·0.5H2O, and di-ammonium 4,5-di-hydroxy-benzene-1,3-di-sulfonate monohydrate, 2NH4+·C6H4O8S22-·H2O. Inter-molecular inter-actions vary with the size of the cation, and the asymmetric unit cell, and the macromolecular features are also affected. The sodium in Na2(tiron) is coordinated in a distorted octa-hedral environment through the sulfonate oxygen and hydroxyl oxygen donors on tiron, as well as an inter-stitial water mol-ecule. Lithium, with its smaller ionic radius, is coordinated in a distorted tetra-hedral environment by sulfonic and phenolic O atoms, as well as water in Li2(tiron). The surrounding tiron anions coordinating to sodium or lithium in Na2(tiron) and Li2(tiron), respectively, result in a three-dimensional network held together by the coordinate bonds to the alkali metal cations. The formation of such a three-dimensional network for tiron salts is relatively rare and has not been observed with monovalent cations. Finally, (NH4)2(tiron) exhibits extensive hydrogen-bonding arrays between NH4+ and the surrounding tiron anions and inter-stitial water mol-ecules. This series of structures may be valuable for understanding charge transfer in a putative solid-state fuel cell utilizing tiron.

| S-EPMC6038641 | biostudies-literature

N,N'-(2-Hy-droxy-propane-1,3-di-yl)bis-(2-hy-droxy-benzamide) monohydrate.

Project description:In the title hydrate, C17H18N2O5·H2O, the complete organic mol-ecule is generated by a crystallographic mirror plane with one C and one O atom lying on the mirror plane. The O atom of the water mol-ecule has m site symmetry. Two symmetry-related intra-molecular O-H?O hydrogen bonds complete S(6) rings in the organic mol-ecule. In the crystal, the components are linked into (010) sheets by O-H?O and N-H?O hydrogen bonds.

| S-EPMC3790446 | biostudies-literature

Crystal structure of creatininium 5-(2,4-di-nitro-phen-yl)-1,3-di-methyl-barbiturate monohydrate: a potential anti-convulsant agent.

Project description:In the anion of the title hydrated mol-ecular salt, C4H8N3O(+)·C12H9N4O7 (-)·H2O [systematic name: 2-amino-1-methyl-4-oxo-4,5-di-hydro-1H-imidazol-3-ium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate monohydrate], the 2,4-di-nitro-phenyl ring is inclined to the mean plane of the pyrimidine ring [r.m.s. deviation = 0.37?Å] by 43.24?(8)°. The five-membered ring of the creatininium cation (2-amino-1-methyl-4-oxo-4,5-di-hydro-1H-imidazol-3-ium) is essentially planar with an r.m.s. deviation of 0.015?Å. In the crystal, the anions and cations are linked via N-H?O hydrogen bonds, forming sheets parallel to the ab plane. The sheets are linked via O-H?O hydrogen bonds involving the water mol-ecule, forming a three-dimensional framework. Within the framework, there are C-H?O hydrogen bonds present. The title mol-ecular salt displays anti-convulsant and hypnotic activities.

| S-EPMC4908519 | biostudies-literature

Crystal structure of bis-[μ-bis-(di-phenyl-phosphanyl)methane-κ(2) P:P']digold(I) dichloride acetone monosolvate monohydrate.

Project description:In the title complex salt, [Au2{(C6H5)2PCH2P(C6H5)2}]Cl2·(CH3)2C=O·H2O, the dication forms an eight-membered {-PCPAu}2 ring with a transannular aurophilic inter-action [Au⋯Au = 2.9743 (2) Å]. The ring approximates a flattened boat conformation, with the two methyl-ene C atoms lying ca 0.58-0.59 Å above the least-squares plane defined by the Au2P4 atoms (r.m.s. deviation = 0.0849 Å). One Cl(-) anion functions as a weak bridge between the Au(I) atoms [Au⋯Cl = 2.9492 (13) and 2.9776 (12) Å]. The second Cl(-) anion forms two (water)O-H⋯Cl hydrogen bonds about a centre of inversion, forming a centrosymmetric eight-membered {⋯HOH⋯Cl}2 supra-molecular square. Globally, the dications and loosely associated Cl(-) anions assemble into layers lying parallel to the ac plane, being connected by C-H⋯Cl,π(phen-yl) inter-actions. The supra-molecular squares and solvent acetone mol-ecules are sandwiched in the inter-layer region, being connected to the layers on either side by C-H⋯Cl,O(acetone) inter-actions.

| S-EPMC4571361 | biostudies-literature

2-(Anthracen-9-yl)-10-meth-oxy-benzo[h]quinoline acetone hemisolvate.

Project description:The asymmetric unit of the title structure, C(28)H(19)NO·0.5C(3)H(6)O, comprises one 2-(anthracen-9-yl)-10-meth-oxy-benzo[h]-quinoline mol-ecule and an acteone mol-ecule with an occupany of 0.5. The solvent mol-ecule is disordered around a centre of symmetry. Its occupancy was determined from NMR data and kept fixed during the refinement. The two conjugated ring systems of the mol-ecule are almost perpendicular to each other; the inter-planar angle between the anthracene and quinoline ring systems is 84.9 (2)°.

| S-EPMC3414981 | biostudies-literature

1,3-Difurfurylbenzimidazolium chloride monohydrate.

Project description:The title compound, C(17)H(15)N(2)O(2) (+)·Cl(-)·H(2)O, was synthesized from benzimidazole and furfryl chloride in dimethyl-formamide. The cationic benzimidazolium ring is connected to two furan rings via methyl-ene bridges. The furan rings make dihedral angle of 79.09?(18)° with respect to each other, and make dihedral angles of 73.92?(12) and 72.58?(13)° with respect to the benzimidazole ring. O-H?Cl, C-H?O and C-H?Cl hydrogen bonds and C-H?? inter-actions contribute to the stabilization of the crystal structure. Furthermore, there is a ?-? inter-action between adjacent five- and six-membered rings of the benzimidazole groups [centroid-centroid distance = 3.5305?(8)?Å].

| S-EPMC2977341 | biostudies-literature

(Acetyl-acetone isonicotinoylhydrazonato-?O,N',O')dioxidovanadate(V) monohydrate.

Project description:The hydrazone anion in the title compound, [V(C(11)H(12)N(3)O(2))O(2)]·H(2)O, is zwitterionic as its pyridyl N atom is protonated; the O, N and O' atoms span the axial-equatorial-axial positions of the trigonal-bipyramidal coord-in-ation polyhedron of the metal atom. All non-H atoms lie on a crystallographic mirror plane apart from the oxide ligands, which are related by mirror symmetry. The pyridinium N atom acts as a hydrogen-bond donor to the solvent water mol-ecule, which is in turn a hydrogen-bond donor to the both oxide ligands. These hydrogen-bonding inter-actions give rise to a three-dimensional network motif.

| S-EPMC3007215 | 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