Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 9,10-bis-(1,3-di-thiol-2-yl-idene)-9,10-di-hydro-anthracene.

ABSTRACT: The crystal structure of the well-studied 9,10-bis-(1,3-di-thiol-2-yl-idene)-9,10-di-hydro-anthracene mol-ecule, C20H12S4, (I), also known as exTTF, is reported. The mol-ecular structure of (I) consists of a di-hydro-anthracene moiety with two 1,3-di-thiol-2-yl-idene substituents. This is a saddle-shaped mol-ecule, which inter-acts with a close neighbor through various ?-? and C-H?? contacts to form a 'dimer'. These 'dimers' inter-act through a series of C-H?S and C-H?? contacts to construct a complex three-dimensional extended structure.

SUBMITTER: Ren Y

PROVIDER: S-EPMC4719817 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Similar Datasets

1,3-Dihydr-oxy-9,10-dioxo-9,10-di-hydro-anthracene-2-carbaldehyde.

Project description:The title compound, C(15)H(8)O(5), also known as nordamnacanthal, was isolated from the Malaysian Morinda citrifolia L. The 20 non-H atoms are coplanar. The structure is stabilized by intra-molecular O-H?O hydrogen bonds and inter-molecular O-H?O and C-H?O hydrogen bonds, forming bilayers of mol-ecular tapes with alternating stacking directions along the a axis.

| S-EPMC2960756 | biostudies-literature

Di-?-chlorido-bis-{[?-1,8-bis-(diisopropyl-phosphan-yl)-9,10-dihydro-9,10-ethano-anthracene-?P:P']-?-chlorido-?-methyl-idene-dipalladium(II)} tetra-hydro-furan penta-solvate.

Project description:The title compound, [Pd(4)(CH(2))(2)Cl(4)(C(28)H(40)P(2))(2)]·5C(4)H(8)O, possesses a tetra-nuclear palladium core with four bridging chlorido ligands and two bridging methyl-ene units, as well as two bridging anthracene-based bis-phosphine ligands. This tetra-nuclear complex can be considered as being composed of two ?-chlorido-bridged LPd(2) units. The structural motif of these LPd(2) units shows two doubly bridged palladium centers between the P atoms of the bis-phosphine ligand. One of these bridges is a ?-Cl atom, the other a ?-methyl-ene group. The coordination environment around each palladium center is essentially square planar. We ascribe the oxidation state +II to the palladium centers and do not assume Pd-Pd bonds [shortest distances 2.8110?(5) and 2.8109?(6)?Å]. Co-crystallized with the palladium complex we found five non-coordinating tetra-hydro-furan solvent mol-ecules, one of which is disordered over two positions in a 0.429?(9):0.571?(8) ratio.

| S-EPMC2984049 | biostudies-literature

9,10-Dioxo-9,10-di-hydro-anthracene-1,4-diyl di-acetate.

Project description:In the title compound, C18H12O6, the anthra-quinone ring system is nearly planar [maximum deviation = 0.161?(3)?Å] and both acetate groups are located on the same side of the ring plane. A supra-molecular architecture arises in the crystal owing to ?-? stacking between parallel benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.883?(4)?Å] and weak inter-molecular C-H?O hydrogen bonding.

| S-EPMC3648311 | 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 π-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

N,N'-Diphenyl-9,10-dioxo-9,10-di-hydro-anthracene-2,7-disulfonamide.

Project description:The title mol-ecule, C26H18N2O6S2, has an overall Z-shaped conformation, in which the benzene rings are inclined to the anthra-quinone mean plane by 60.60 (9) and 50.66 (13)°. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the bc plane.

| S-EPMC3770431 | biostudies-literature

Crystal structure of di-μ-iodido-bis-{[1,3-bis-(2,6-diiso-propyl-phen-yl)imidazol-2-yl-idene]lithium}.

Project description:In the title binuclear complex, [Li2(C27H36N2)2I2], the unique Li(I) cation is coordinated by two iodide anions and one yl-idene C atom from a 1,3-bis-(2,6-diiso-propyl-phen-yl)imidazol-2-yl-idene ligand in a distorted trigonal-planar geometry. The two symmetry-related iodide anions bridge two Li(I) cations, forming an inversion dimer in which the Li2I2 plane is nearly perpendicular to the imidazol-2-yl-idene ring, with a dihedral angle of 85.5 (3)°. No hydrogen bonding is observed in the crystal.

| S-EPMC4459370 | biostudies-literature

anti-9,10-Di(1-naphth-yl)anthracene pyridine disolvate.

Project description:In the title compound, C(34)H(22)·2C(5)H(5)N, there is a crystallographic inversion center in the middle of the anthracene ring system. The dihedral angle between the mean planes of the anthracene and naphthalene ring systems is 83.96?(4)°. The crystal structure is stabilized by weak inter-molecular C-H?N and C-H?? inter-actions.

| S-EPMC2971459 | biostudies-literature

4,4'-(Anthracene-9,10-di-yl)dibenzoic acid dimethyl-formamide disolvate.

Project description:In the title compound, C(28)H(18)O(4)·2C(3)H(7)NO, the dihedral angle between the benzene rings and the anthracene system is 74.05?(12)°. A crystallographic inversion centre is located in the middle of the anthracene unit. The dimethyl-formamide solvent mol-ecules are partially disordered over two positions of approximately equal occupancy [0.529?(6):0.471?(6)]. Inter-molecular O-H?O hydrogen bonds with the major occupancy formamide O atom as acceptor result in the formation of 2:1 solvate-complex aggregates, which are alternately linked to shorter solvate units via weak inter-molecular C-H?O contacts generated from the rotational disorder of the formamide O atom (minor occupancy component). Weak C-H?? inter-actions between the solvent mol-ecules as the donor and the outer anthracene rings support these contacts in the crystal structure for both disorder components.

| S-EPMC2969536 | biostudies-literature

1,1'-[(2,3,3a,4,5,6,7,7a-Octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]bis-(1H-benzotriazole).

Project description:The cyclo-hexane ring in the title compound, C(21)H(24)N(8), adopts a chair conformation and the five-membered heterocyclic ring to which it is fused adopts a twist conformation on their common C-C bond. The substituents on the N atoms of the central five-membered heterocycle are arranged trans with respect to the central ring. The terminal benzotriazole rings are oriented at angles of 74.66?(8) and 84.18?(8)° with respect to the mean plane of the central heterocycle. The angle between the two benzotriazole rings is 30.80?(9)°. The bond lengths and angles are within normal ranges; the largest deviation from expecta-tion is for a long N-CH(2) bond length [1.476?(2)?Å] as a consequence of an anomeric effect. In the crystal, mol-ecules are connected by C-H?N hydrogen bonds.

| S-EPMC3247461 | biostudies-literature

Crystal structures of (?4-cyclo-octa-1,5-diene)bis(1,3-di-methyl-imidazol-2-yl-idene)iridium(I) iodide and (?4-cyclo-octa-1,5-diene)bis-(1,3-di-ethyl-imidazol-2-yl-idene)iridium(I) iodide.

Project description:The title complexes, (?4-cyclo-octa-1,5-diene)bis-(1,3-di-methyl-imidazol-2-yl-idene)iridium(I) iodide, [Ir(C5H8N2)2(C8H12)]I, (1) and (?4-cyclo-octa-1,5-di-ene)bis-(1,3-di-ethyl-imidazol-2-yl-idene)iridium(I) iodide, [Ir(C7H12N2)2(C8H12)]I, (2), were prepared using a modified literature method. After carrying out the oxidative addition of the amino acid l-proline to [Ir(COD)(IMe)2]I in water and slowly cooling the reaction to room temperature, a suitable crystal of 1 was obtained and analyzed by single-crystal X-ray diffraction at 100?K. Although this crystal structure has previously been reported in the Pbam space group, it was highly disordered and precise atomic coordinates were not calculated. A single crystal of 2 was also obtained by heating the complex in water and letting it slowly cool to room temperature. Complex 1 was found to crystallize in the monoclinic space group C2/m, while 2 crystallizes in the ortho-rhom-bic space group Pccn, both with Z = 4.

| S-EPMC7199247 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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