Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4-Nitro-phenolato)(subphthalo-cyaninato)boron(III).

ABSTRACT: The main feature of the structure of the title compound, C(30)H(16)BN(7)O(3) or NO(2)PhO-BsubPc, are pairs of mol-ecules linked through ?-inter-actions between the concave faces of the BsubPc fragments at a distance of 3.5430?(11)?Å across an inversion centre. However, the angle between the planes of the five- and six-menbered rings involved in this inter-action is 1.44?(10)°, causing the inter-acting BsubPcs units to be slightly askew rather than parallel as is typical for ?-stacking inter-actions.

SUBMITTER: Paton AS

PROVIDER: S-EPMC3050212 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(4-Nitro-phenolato)(subphthalo-cyaninato)boron(III).

Paton Andrew S AS Lough Alan J AJ Bender Timothy P TP

Acta crystallographica. Section E, Structure reports online 20101208 Pt 1

The main feature of the structure of the title compound, C(30)H(16)BN(7)O(3) or NO(2)PhO-BsubPc, are pairs of mol-ecules linked through π-inter-actions between the concave faces of the BsubPc fragments at a distance of 3.5430 (11) Å across an inversion centre. However, the angle between the planes of the five- and six-menbered rings involved in this inter-action is 1.44 (10)°, causing the inter-acting BsubPcs units to be slightly askew rather than parallel as is typical for π-stacking inter-acti ...[more]

PMID: 21522767

Similar Datasets

(4-Acetyl-phenolato)(subphthalo-cyaninato)boron(III).

Project description:In the title compound, C(32)H(19)BN(6)O(2), the B atom adopts a BON(3) tetra-hedral coordination geometry. In the crystal, pairs of mol-ecules are associated through aromatic ?-? stacking inter-actions between the concave faces of the boronsubphthalocyanine fragments at a centroid-centroid distance of 3.4951?(19)?Å and a weaker inter-action of the same type between the convex faces of the same group [centroid-centroid separation = 3.5669?(18)?Å] also occurs.

| S-EPMC3011621 | biostudies-literature

(4-Cyano-phenolato)(subphthalocyaninato)boron.

Project description:The crystal structure of the title compound, C(31)H(16)BN(7)O, (CNPhO-BsubPc) is characterized by pairs of π-π stacking inter-actions between the concave faces of inversion-related BsubPc fragments with a centroid-centroid distance of 3.600 (1) Å. In addition, these pairs of mol-ecules are linked into chains along [101] through further weak π-π stacking inter-actions with a centroid-centroid distance of 3.8587 (9) Å. There are also weak C-H⋯π(arene) inter-actions within the chains.

| S-EPMC3051429 | biostudies-literature

Bis(?-4-nitro-2-{[2-(oxidometh-yl)phen-yl]imino-meth-yl}phenolato)bis-[chlorido(dimethyl sulfoxide)-iron(III)] dimethyl sulfoxide disolvate.

Project description:In the centrosymmetric dimeric title complex, [Fe(2)(C(14)H(10)N(2)O(4))(2)Cl(2)(C(2)H(6)OS)(2)]·2C(2)H(6)OS, two {Fe(L)Cl(DMSO)} units (L is the tridentate ligand 4-nitro-2-{[2-(oxidometh-yl)phen-yl]imino-meth-yl}phenolate; DMSO is dimethyl sulfoxide) are bridged by two O atoms, with an Fe?Fe separation of 3.1838?(8)?Å. The coordination polyhedron of the Fe(III) atoms can be described as distorted octa-hedral, with four Fe-O, one Fe-N and one Fe-Cl coordination bonds. The L ligand is not planar, the dihedral angle between the 2-(oxidometh-yl)phen-yl]imino and 4-nitro-2-(imino-meth-yl)phenolate planes being 48.54?(9)°. The solvent DMSO molecule is disordered over two orientations with equal occupancy.

| S-EPMC3344389 | biostudies-literature

Bromido(dodecafluorosubphthalo-cyaninato)boron(III).

Project description:The title compound, C(24)BBrF(12)N(6) or Br-F(12)BsubPc (BsubPc is boronsubphtalocyanine), has a bowl-shaped structure with an approximate mol-ecular C(3v) symmetry characteristic of boronsubphthalocyanine compounds. In the crystal, mol-ecules are arranged in one-dimensional columns and the boron-subphthalocyanine units within each column are offset and angled in a bowl-to-ligand packing arrangement such that the axial Br atom rests in the aromatic concaved bowl of the neighboring subphthalocyanine with an inter-molecular Br?B distance of 3.721?(3)?Å.

| S-EPMC3011383 | biostudies-literature

(Dodecafluorosubphthalocyaninato)(4-methylphenolato)boron(III).

Project description:In the title compound, C(31)H(7)BF(12)N(6)O, mol-ecules are arranged into one-dimensional columns with an inter-molecular B?B distance of 5.3176?(8)?Å. Bowl-shaped mol-ecules are arranged within the columns in a concave bowl-to-ligand arrangement separated by a ring centroid distance of 3.532?(2)?Å between the benzene ring of the 4-methyl-phen-oxy ligand and one of the three five-membered rings of a symmetry-related mol-ecule.

| S-EPMC3011663 | biostudies-literature

Bis[2-(cyclo-pentyl-imino-meth-yl)-4-nitro-phenolato-κN,O]cobalt(II).

Project description:In the title compound, [Co(C(12)H(13)N(2)O(3))(2)], the Co(II) ion is situated on a twofold rotation axis and is coordinated by two N and two O atoms from two symmetry-related Schiff base 2-(cyclo-pentyl-imino-meth-yl)-4-nitro-phenolate ligands (L) in a distorted tetra-hedral geometry. The cyclo-pentyl ring in L is disordered over two conformations in a 0.640 (19):0.360 (19) ratio.

| S-EPMC3051424 | biostudies-literature

(Dimethyl sulfoxide-?O)(2-formyl-phenolato-?O,O')[2-(2-oxidobenzyl-idene-amino)-phenolato-?O,N,O']manganese(III).

Project description:The O-C(6)H(4)-CH=N-C(6)H(4)-O dianion of the title compound, [Mn(C(13)H(9)NO(2))(C(7)H(5)O(2))(C(2)H(6)OS)], acts as an O,N,O'-chelate to bind to the Mn(III) atom, and the three atoms constitute three points [O-Mn-O = 174.43?(11)°] of an octa-hedron around the metal atom. The azomethine linkage is disordered over two positions in a 0.657?(13):0.343?(13) ratio. The deprotonated salicyldehyde anion acts as an O,O'-chelate; the sixth coordination site is represented by the O atom of the dimethyl sulfoxide mol-ecule. The crystal studied was a non-merohedral twin with a minor twin component of 14.2?(3)%.

| S-EPMC3120452 | biostudies-literature

Dichloridobis(methyl-amine-?N)boron(III) chloride.

Project description:The title compound, C(2)H(10)BCl(2)N(2) (+)·Cl(-) or [BCl(2)(H(3)CNH(2))(2)](+)·Cl(-), is the first crystallographically characterized di(alkyl-amine)-BCl(2) (+) salt. The B atom is tetra-hedrally coordinated by two Cl and two methyl-amine N atoms. In the crystal structure, the cations and anions inter-act via N-H?Cl hydrogen bonds (mean H?Cl = 2.40?Å), resulting in a layered structure.

| S-EPMC2960873 | biostudies-other

(2,3,5,6-Tetra-fluoro-phenolato-?O)(5,10,15,20-tetra-phenyl-porphyrinato)iron(III).

Project description:The title compound, [Fe(C44H28N4)(C6HF4O)], is a porphyrin complex with iron(III) in fivefold coordination with a tetra-fluoro-phenolate group as the axial ligand. The Fe atom and the phenolate ligand are disordered across the porphyrin ring with the two phenolates appearing to be roughly related by a center of symmetry. The occupancies of the two phenolate groups refined to 0.788?(3) for the major component and 0.212?(3) for the minor component. The structure shows extraordinary Fe displacements of 0.488?(4) (major) and 0.673?(4)?Å (minor) from the 24-atom mean plane of the porphyrin. The Fe-Np distances range from 2.063?(4) to 2.187?(6)?Å and the Fe-O distances are 1.903?(5)?Å for major component and 1.87?(2)?Å for minor component. The four phenyl groups attached to the porphyrin ring form dihedral angles of 63.4?(4), 49.6?(4), 62.4?(4), and 63.3?(4)° (in increasing numerical order) with the three nearest C atoms of the porphyrin ring. The major and minor component phenolate groups form dihedral angles of 24.9?(4)° and 24.8?(4)°, respectively, with the four porphyrin N atoms. The Fe?Fe distance between the two iron(III) atoms of adjacent porphyrin mol-ecules is 6.677?(3)?Å. No close inter-molecular inter-action was observed. The crystal studied was twinned by inversion, with a major-minor component ratio of 0.53?(3):0.47?(3).

| S-EPMC3790366 | biostudies-literature

Bis[2-(1H-benzimidazol-2-yl)-phenolato]-dimethanol-manganese(III) chloride.

Project description:In the title compound, [Mn(C(13)H(9)N(2)O)(2)(CH(3)OH)(2)]Cl, the Mn(III) atom (site symmetry ) is coordinated by two N,O-bidentate 2-(1H-benzimidazol-2-yl)phenolate ligands and two methanol mol-ecules, to generate a distorted trans-MnN(2)O(4) octa-hedral geometry for the metal ion. The dihedral angle between the aromatic ring systems in the ligand is 16.0?(3)°. In the crystal structure, the complex cations and chloride anions are linked by O-H?Cl and N-H?Cl hydrogen bonds. The chloride ion lies on a crystallographic twofold axis.

| S-EPMC2979052 | 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