Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1,13,14-tri-aza-dibenz[a,j]anthracene 1,1,2,2-tetra-chloro-ethane monosolvate.

ABSTRACT: The asymmetric unit of the title compound, C19H11N3·C2H2Cl4, consists of one half-mol-ecule of 1,13,14-tri-aza-dibenz[a,j]anthracene (dibenzo[c,h]-1.9,10-anthyridine, dbanth) and one half of 1,1,2,2-tetra-chloro-ethane (TCE), both of which are located on a crystallographic twofold rotation axis. The dihedral angle between the planes of the terminal benzene rings in dbanth is 3.59?(7)° owing to the steric repulsion between the H atoms in the two benzo groups and the H atom in the central pyridine ring of the anthridine skeleton. In the crystal, ?-? inter-actions between pyridine rings [centroid-centroid distances = 3.568?(2) and 3.594?(2)?Å] link the dbanth mol-ecules to form a one-dimensional columnar structure along the c axis. The dbanth and TCE mol-ecules are connected through weak bifurcated C-H?(N,N) hydrogen bonds.

SUBMITTER: Koizumi TA

PROVIDER: S-EPMC4459339 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 1,13,14-tri-aza-dibenz[a,j]anthracene 1,1,2,2-tetra-chloro-ethane monosolvate.

Koizumi Take-Aki TA Hariu Tomohiro T Sei Yoshihisa Y

Acta crystallographica. Section E, Crystallographic communications 20150523 Pt 6

The asymmetric unit of the title compound, C19H11N3·C2H2Cl4, consists of one half-mol-ecule of 1,13,14-tri-aza-dibenz[a,j]anthracene (dibenzo[c,h]-1.9,10-anthyridine, dbanth) and one half of 1,1,2,2-tetra-chloro-ethane (TCE), both of which are located on a crystallographic twofold rotation axis. The dihedral angle between the planes of the terminal benzene rings in dbanth is 3.59 (7)° owing to the steric repulsion between the H atoms in the two benzo groups and the H atom in the central pyridine ...[more]

PMID: 26090149

Similar Datasets

Crystal structure of a 1,1,2,2-tetra-chloro-ethane-solvated hydrazinecarbo-thio-amide compound.

Project description:The title compound, [(1-{4-[2-(2,4-di-hydroxy-phen-yl)diazen-1-yl]phen-yl}ethyl-idene)amino]-thio-urea, 1,1,2,2-tetra-chloro-ethane monosolvate, C15H15N5O2S·C2H2Cl4, was prepared from 4-(4-acetyl-phenyl-diazendi-yl)resorcinol and thio-semicarbazide and recrystallized from mixed solvents of tetra-chloro-ethane and n-hexane. 1H NMR and X-ray diffraction data are in support of the thione tautomeric form. The X-ray analysis shows the mol-ecule crystallizes as a zwitterion, with proton transfer from the nominal phenol to the azide group; the N-N bond length is 1.291?(5)?Å, and an intra-molecular N-H?O hydrogen bond is formed. In the crystal, N-H?O, N-H?N and O-H?S hydrogen bonds connect the mol-ecules into a three-dimensional network. The tetra-chloro-ethane solvent mol-ecules are linked to this network through weak C-H?O linkages.

| S-EPMC5588558 | biostudies-literature

(2,3,5,10,12,13,15,20-Octa-phenyl-porphinato)copper(II) 1,1,2,2-tetra-chloro-ethane solvate.

Project description:The title complex, [Cu(C(68)H(44)N(4))]·C(2)H(2)Cl(4), exhibits nearly square-planar geometry around the Cu(II) centre and the macrocyclic ring is almost planar. The porphyrin mol-ecule has an approximate non-crystallographic inversion centre (C(i)), and a non-crystallographic twofold rotation axis (C(2)) within the Cu(II)-porphyrin ring plane. Further, it has non-crystallographic twofold rotation axis and mirror plane (C(s)) symmetry perpendicular to the mol-ecular plane. The mol-ecular packing of the complexes and the solvent molecules shows weak inter-molecular C-H⋯π, C-H⋯Cl and C-H⋯N inter-actions, forming a clathrate-like structure.

| S-EPMC2960240 | biostudies-literature

Crystal structure of bis-(ethyl-enedi-thio)-tetra-thia-fulvalenium μ2-acetato-bis-[tri-bromido-rhenate(III)] 1,1,2-tri-chloro-ethane hemisolvate.

Project description:The asymmetric unit of the title salt, (C10H8S8)[Re2Br6(CH3COO)]·0.5C2H3Cl3, contains one bis-(ethyl-enedi-thio)-tetra-thia-fulvalene (ET) radical cation, one μ2-acetato-bis-[tri-bromido-rhenate(III)] anion and a 1,1,2-tri-chloro-ethane mol-ecule with half-occupancy disordered about a twofold rotation axis. The tetra-thia-fulvalene fragment adopts an almost planar configuration typical of the ET radical cation. The C atoms of both ethyl-enedi-thio fragments in the cation are disordered over two orientations with occupancy factors 0.65:0.35 and 0.77:0.23. In the anion, six Br atoms and a μ2-acetate ligand form a strongly distorted cubic O2Br6 coordination polyhedron around the Re2 dinuclear centre. In the crystal, centrosymmetrically related ET cations and Re2O2Br6 anions are linked into dimers by π-π stacking inter-actions [centroid-to-centroid distance = 3.826 (8) Å] and by pairs of additional Re⋯Br contacts [3.131 (3) Å], respectively. The dimers are further packed into a three-dimensional network by non-directional inter-ionic electrostatic forces and by C-H⋯Br and C-H⋯S hydrogen bonds. The disordered 1,1,2-tri-chloro-ethane mol-ecules occupy solvent-accessible channels along the b axis.

| S-EPMC4908526 | biostudies-literature

(μ-Ethane-1,1,2,2-tetra-carboxyl-ato)bis-[tetra-aqua-manganese(II)].

Project description:In the centrosymmetric title molecule, [Mn(2)(C(6)H(2)O(8))(H(2)O)(8)], the Mn(II) atom is in an octa-hedral environment coordinated by six O-atom donors from water mol-ecules and ethane-1,1,2,2-tetra-carboxyl-ate ligands. The crystal structure features a three-dimensional hydrogen-bonding network based on a strong and distinctive pattern of O-H⋯O hydrogen-bonding inter-actions.

| S-EPMC3099957 | biostudies-literature

C(60) 1,1,2,2-tetra-chloro-ethyl-ene tetra-solvate.

Project description:In the title complex, C(60)·4C(2)Cl(4), the C(60) mol-ecule is located on an inversion centre and there are two tetra-chloro-ethyl-ene (TCE) mol-ecules in the asymmetric unit. Both TCE mol-ecules show positional disorder, with occupancy ratios of 0.75:0.25 and 0.56:0.44. Four fullerene C atoms form short contacts [3.208 (17) and 3.223 (17) Å] with the centres of the TCE double bonds, indicating that C(60)-solvent inter-actions are largely π-π in nature.

| S-EPMC2915331 | biostudies-literature

(4,7,13,16,21,24-Hexaoxa-1,10-di-aza-bicyclo-[8.8.8]hexa-cosa-ne)sodium iodide-1,1,2,2,tetra-fluoro-1,2-diiodo-ethane (2/3).

Project description:The title complex (CX1), [Na(C18H36N2O6)]I·1.5C2F4I2, is a three-component adduct containing a [2.2.2]-cryptand, sodium iodide and 1,1,2,2-tetra-fluoro-1,2-di-iodo-ethane. The di-iodo-ethane works as a bidentate halogen-bonding (XB) donor, the [2.2.2]-cryptand chelates the sodium cation, and the iodide counter-ion acts as a tridentate XB acceptor. A (6,3) network is formed in which iodide anions are the nodes and halocarbons the sides. The network symmetry is C 3i and the I⋯I(-) XB distance is 3.4492 (5) Å. This network is strongly deformed and wrinkled. It forms a layer 9.6686 (18) Å high and the inter-layer distance is 4.4889 (10) Å. The cations, inter-acting with each other via weak O⋯H hydrogen bonds, are confined between two anionic layers and also form a (6,3) net. The structure of CX1 is closely related to that of the KI homologue (CX2). The 1,1,2,2,-tetrafluoro-1,2-diiodoethane molecule is rotationally disordered around the I⋯I axis, resulting in an 1:1 disorder of the C2F4 moiety.

| S-EPMC3772422 | biostudies-literature

Crystal structure of (2',3,6'-tri-chloro-biphenyl-2-yl)boronic acid tetra-hydro-furan monosolvate.

Project description:The title compound, C12H8BCl3O2·C4H8O, crystallizes as a tetra-hydro-furan monosolvate. The boronic acid group adopts a syn-anti conformation and is significantly twisted along the carbon-boron bond by 69.2?(1)°, due to considerable steric hindrance from the 2',6'-di-chloro-phenyl group that is located ortho to the boronic acid substituent. The phenyl rings of the biphenyl are almost perpendicular to one another, with a dihedral angle of 87.9?(1)° between them. In the crystal, adjacent mol-ecules are linked via O-H?O inter-actions to form centrosymmetric dimers with R 2 (2)(8) motifs, which have recently been shown to be energetically very favourable. The hy-droxy groups are in an anti conformation and are also engaged in hydrogen-bonding inter-actions with the O atom of the tetra-hydro-furan solvent mol-ecule. Cl?Cl halogen-bonding inter-actions [Cl?Cl = 3.464?(1)?Å] link neigbouring dimers into chains running along [010]. Further aggregation occurs due to an additional Cl?Cl halogen bond [Cl?Cl = 3.387?(1)?Å].

| S-EPMC4719816 | biostudies-other

1,1,2,2-Tetra-kis(dimethyl-amino)-ethane-1,2-diium bis-(tetra-phenyl-borate) acetone disolvate.

Project description:The title compound, C(10)H(24)N(4) (2+)·2C(24)H(20)B(-)·2C(3)H(6)O, crystallizes with two acetone solvent mol-ecules per asymmetric unit. In the dication, both amidinium units are twisted about the central C-C single bond by 63.8 (3)° and the positive charges are delocalized over both N-C-N planes.

| S-EPMC3344502 | biostudies-literature

1,1,2,2-Tetra-kis(di-o-tolyl-phosphino)ethane.

Project description:The complete molecule of title compound, C(58)H(58)P(4), is generated by a crystallographic twofold rotation axis that passes through the center of the C(methine)-C(methine) bond of length 1.582?(4)?Å. The C-P bond lengths are 1.8824?(19) and 1.8991?(19)?Å. The P-C-P angle of 109.69?(9)° is essentially equal to the expected value of 109.5° for a tetra-hedral C atom. Although the C(methine)-P-C(aromatic) bond angles range from 102.67?(9) to 107.04?(9)°, the C(aromatic)-P-C(aromatic) bond angles of 96.72?(9) and 97.29?(9)° are significantly smaller. The steric demands of the o-tolyl groups cause deviations from the bond lengths and angles reported for its phenyl analog.

| S-EPMC2970080 | biostudies-other

Crystal structure of 1,7,8,9-tetra-chloro-4-(3,5-di-chloro-benz-yl)-10,10-dimeth-oxy-4-aza-tri-cyclo-[5.2.1.0(2,6)]dec-8-ene-3,5-dione.

Project description:In the title compound, C17H11Cl6NO4, the configuration of the cyclo-alkene skeleton is endo,cis. The benzene ring is twisted by 58.94 (8)° from the attached pyrrolidine ring. Two carbonyl groups play a key role in the crystal packing. A short inter-molecular C⋯O distance of 3.017 (3) Å reveals that one carbonyl group is involved in dipole-dipole inter-actions, which link two adjacent enanti-omers into an inversion dimer. Another carbonyl group provides an acceptor for the weak inter-molecular C-H⋯O hydrogen bonds which link these dimers into layers parallel to (011).

| S-EPMC4331899 | 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