Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Meso-5,10,15,20-Tetra-kis(4-hy-droxy-3-meth-oxy-phen-yl)porphyrin propionic acid monosolvate.

ABSTRACT: In the title compound, C(48)H(38)N(4)O(8)·C(3)H(6)O(2), the porphyrin mol-ecule is centrosymmetric. The propionic acid solvent mol-ecule is disordered over two sets of sites with equal occupancy factors. The porphyrin central core is almost planar, with an r.m.s. deviation of the fitted atoms of 0.045?Å. The substituent benzene rings make dihedral angles of 70.37?(4) and 66.95?(4)° with respect to the porphyrin core plane. The crystal structure is stabilized by an inter-esting network of hydrogen bonds. Porphyrin mol-ecules are connected by O-H?O hydrogen bonds creating ribbons running along the [101] direction. Weak C-H?O hydrogen bonds connect separate mol-ecular ribbons in the [110] direction, creating (-111) layers. Intra-molecular N-H?N hydrogen bonds also occur. The propionic acid molecules are connected by pairs of -H?O hydrogen bonds, creating dimers.

SUBMITTER: Leonarska A

PROVIDER: S-EPMC3435825 | biostudies-other | 2012 Sep

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

meso-5,10,15,20-Tetra-kis(4-hy-droxy-3-meth-oxy-phen-yl)porphyrin propionic acid monosolvate.

Leonarska Agnieszka A Zubko Maciej M Kuś Piotr P Kusz Joachim J Ratuszna Alicja A

Acta crystallographica. Section E, Structure reports online 20120825 Pt 9

In the title compound, C(48)H(38)N(4)O(8)·C(3)H(6)O(2), the porphyrin mol-ecule is centrosymmetric. The propionic acid solvent mol-ecule is disordered over two sets of sites with equal occupancy factors. The porphyrin central core is almost planar, with an r.m.s. deviation of the fitted atoms of 0.045 Å. The substituent benzene rings make dihedral angles of 70.37 (4) and 66.95 (4)° with respect to the porphyrin core plane. The crystal structure is stabilized by an inter-esting network of hydroge ...[more]

PMID: 22969671

Similar Datasets

(2,3,5,6-Tetra-fluoro-phenolato)[5,10,15,20-tetra-kis-(4-meth-oxy-phen-yl)porphyrinato]iron(III) cyclo-hexane monosolvate.

Project description:The title compound, [Fe(C6HF4O)(C48H36N4O4)]·C6H12, represents a five-coordinate iron(III) porphyrin complex in a square-pyramidal geometry with a tetra-fluoro-phenolate anion as the axial ligand. The Fe(III) atom is displaced by 0.364?(2)?Å from the 24-atom mean plane of the porphyrinate ring towards the tetra-fluoro phenolate anion. The average Fe-N distance is 2.053?(2)?Å and the Fe-O distance is 1.883?(2)?Å. A porphyrin aryl H atom points in the general direction of the phenoxide ring. The mean plane separation between the 24-atom porphyrin planes of two adjacent porphyrin rings is ?3.7?Å, and the lateral shift is ?3.5?Å resu, ting in an Fe?Fe separation of 5.6167?(14)?Å.

| S-EPMC3790344 | biostudies-literature

Crystal structure of tetra-kis-(?3-2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}phenolato)tetra-copper(II) ethanol monosolvate 2.5-hydrate.

Project description:The title compound, [Cu4(C11H13NO4)4]·CH3CH2OH·2.5H2O, is an electronically neutral tetra-nuclear copper(II) complex with a cubane-like Cu4O4 core. The complete molecule has point group symmetry 2. The phenol hy-droxy group and one of the three alcohol hy-droxy groups of each 2-{[tris-(hy-droxy-meth-yl)meth-yl]imino-meth-yl}phenol ligand are depro-ton-ated, while the secondary amine and the other two hy-droxy groups remain unchanged. The Cu(II) atoms in the Cu4O4 core are connected by four ?3-O atoms from the deprotonated alcohol hy-droxy groups. Each of the penta-coordinated Cu(II) ions has an NO4 distorted square-pyramidal environment through coordination to the tridentate Schiff base ligands. The Cu-N/O bond lengths span the range 1.902?(4)-1.955?(4)?Å, similar to values reported for related structures. There are O-H?O hydrogen-bond inter-actions between the complex molecules and the ethanol and water solvent molecules, leading to the formation of a three-dimensional network. The ethanol solvent molecule is disordered about a twofold rotation axis. One of the two independent water molecules is also located on this twofold rotation axis and shows half-occupancy.

| S-EPMC4420116 | biostudies-literature

5,10,15,20-Tetra-kis(3,5-difluoro-phen-yl)porphyrin.

Project description:The crystal structure of the title compound, C(44)H(22)F(8)N(4), shows an unusual non-planar geometry of the porphyrin ring although the mol-ecule is free of steric crowding around the periphery of the macrocycle. The mol-ecular packing exhibits weak inter-molecular hydrogen bonding (C-H?F) and C-H?? inter-actions. The molecular symmetry is .

| S-EPMC2915253 | biostudies-other

Poly[[tetra-deca-kis-(μ-propionato)hepta-barium] propionic acid monosolvate tetra-hydrate].

Project description:The title compound, {[Ba7(C3H5O2)14]·0.946C3H6O2·4H2O} n , is represented by a metal-organic framework structure that is held together by Ba-O-Ba bonds, as well as by O-H⋯O hydrogen bonds of moderate strength. The structure comprises of four independent Ba2+ cations (one of which is situated on a twofold rotation axis), seven independent propionate and two independent water mol-ecules. The bond-valence sums of all the cations indicate a slight overbonding. There is also an occupationally, as well as a positionally disordered propionic acid mol-ecule present in the structure. Its occupation is slightly lower than the full occupation while the disordered mol-ecules occupy two positions related by a rotation about a twofold rotation axis. In addition, the methyl group in the symmetry-independent propionic acid mol-ecule is also disordered, and occupies two positions. Each propionic acid mol-ecule coordinates to just one cation from a pair of symmetry-equivalent Ba2+ sites and is simultaneously bonded by an O-H⋯Opropionate hydrogen bond. This means that on a microscopic scale, the coordination number of the corresponding Ba2+ site is either 9 or 10. The methyl as well as hy-droxy hydrogen atoms of the disordered propionic acid mol-ecule were not determined.

| S-EPMC7001838 | biostudies-literature

[5,10,15,20-Tetra-kis(4-tol-yl)porphyrin]zinc(II) dichloro-methane solvate.

Project description:In the title complex, [Zn(C(48)H(36)N(4))]·CH(2)Cl(2), the Zn(II) atom lies on an inversion center and the dichloro-methane solvent mol-ecule is disordered around an inversion center. The tolyl substituents are twisted compared to the central aromatic ring system of the porphyrin, similar to what is seen in previously published structures of this molecule [Dastidar & Goldberg (1996 ▶). Acta Cryst. C52, 1976-1980]. The dihedral angles between the mean planes of the tolyl rings and the central ring are 66.98 (6) and 60.40 (6)°.

| S-EPMC3006952 | biostudies-literature

meso-[5,10,15,20-Tetra-kis(4-cyano-phen-yl)porphyrinato]zinc.

Project description:In the title compound, [Zn(C(48)H(24)N(8))], the coordination environment of the Zn(2+) ion (site symmetry [Formula: see text]) is octa-hedral, with four indole N atoms forming the equatorial plane and the axial positions being occupied by N atoms from the cyanide groups of neighbouring molecules. In the crystal, adjacent mol-ecules are assembled into a two-dimensional supra-molecular framework parallel to ([Formula: see text]01) via the coodination bonding. Topology analysis reveals this compound to be a (4,4)-connected network.

| S-EPMC3099819 | biostudies-other

5,10,15,20-Tetra-kis(1-methyl-pyridinium-4-yl)porphyrin tetra-iodide tetra-hydrate.

Project description:The asymmetric unit of the title compound, C(44)H(38)N(8) (2+)·4I(-)·4H(2)O, comprises two halves of non-equivalent cations of 5,10,15,20-tetra-kis-(1-methyl-pyridinium)porphyrin (with the full mol-ecule of each completed by the application of inversion symmetry), four charge balancing iodide anions and four water mol-ecules of crystallization (two water mol-ecules are fully occupied and four mol-ecules have a site occupancy of 50%). The porphyrin cations are arranged into supramolecular columns parallel to the b axis, mediated by ?-? [centroid-centroid distance = 3.762?(4)?Å] and C-H?? supra-molecular inter-actions [C?centroid distance = 3.522?(7)?Å, C-H?centroid = 128°], leading to the formation of columns parallel to the b axis. The close packing leads to the presence of a one-dimensional channel filled with partially occupied water mol-ecules engaged in O-H?O and O-H?I hydrogen bonds.

| S-EPMC3238830 | biostudies-other

Tetra-kis(?3-2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}-6-nitro-pheno-lato)tetra-copper(II).

Project description:The title cluster, [Cu4(C11H12N2O6)4], was obtained from the Cu(0)-FeCl2·4H2O-H4 L-Et3N-DMF reaction system (in air), where H4 L is 2-hy-droxy-methyl-2{[(2-hy-droxy-3-nitro-phen-yl)methyl-idene]amino}-propane-1,3-diol and DMF is di-methyl-formamide. The asymmetric unit consists of one Cu(2+) ion and one dianionic ligand; a -4 symmetry element generates the cluster, which contains a {Cu4O4} cubane-like core. The metal ion has an elongated square-based pyramidal CuNO4 coordination geometry with the N atom in a basal site. An intra-molecular O-H?O hydrogen bond is observed. The solvent mol-ecules were found to be highly disordered and their contribution to the scattering was removed with the SQUEEZE procedure in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155], which indicated a solvent cavity of volume 3131?Å(3) containing approximately 749 electrons. These solvent molecules are not considered in the given chemical formula.

| S-EPMC3998260 | biostudies-literature

Di-aqua-[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-?(4) N]iron(III) tri-fluoro-methane-sulfonate-4-hy-droxy-3-meth-oxy-benzaldehyde-water (1/1/2).

Project description:In the title compound, [Fe(C44H24Cl4N4)(H2O)2](SO3CF3)·C8H8O3·2H2O, the Fe(III) cation is chelated by the four N atoms of the deprotonated tetra-kis-(4-chloro-tetra-phen-yl)porphyrin (TClPP) and further coordinated by two water mol-ecules in a distorted octa-hedral geometry. In the crystal, the cations, anions, 4-hy-droxy-3-meth-oxy-benzaldehyde and water mol-ecules of crystallization are linked by classical O-H?O hydrogen bonds and weak C-H?O and C-H?Cl hydrogen bonds into a three-dimensional supra-molecular architecture. The crystal packing is further stabilized by weak C-H?? inter-actions involving pyrrole and benzene rings. ?-? stacking between parallel benzene rings of adjacent 4-hy-droxy-3-meth-oxy-benzaldehyde mol-ecules is also observed, the centroid-centroid distance being 3.8003?(13)?Å. The three F atoms of the anion are disordered over two sets of sites, with a refined occupancy ratio 0.527?(12):0.473?(12). The O atom of one water mol-ecule of crystallization is also disordered over two positions in an occupancy ratio of 0.68?(5):0.32?(5).

| S-EPMC4158530 | biostudies-literature

Crystal structure of tetra-kis-(?3-2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}-6-meth-oxy-phenolato)tetra-kis-[aqua-copper(II)]: a redetermination at 200?K.

Project description:The crystal structure of the tetra-nuclear title compound, [Cu4(C12H15NO5)4(H2O)4], has been previously reported by Back, Oliveira, Canabarro & Iglesias [Z. Anorg. Allg. Chem. (2015), 641, 941-947], based on room-temperature data. In the previously published structure, no standard uncertainties are recorded for the deprotonated hy-droxy-methyl group and water mol-ecule O atoms coordinating to the metal atom indicating that they were not refined; furthermore, the H atoms of some OH groups and water mol-ecules have not been positioned accurately. Since the current structure was determined at a lower temperature, all atoms, including the H atoms of these hy-droxy groups and the water mol-ecule, have been determined more accurately resulting in improved standard uncertainties in the bond lengths and angles. Diffraction data were collected at 200?K, rather than the more usual 100?K, due to apparent disordering at lower temperatures. In addition, it is now possible to report intra- and inter-molecular O-H?O inter-actions. In the title complex molecule, which has crystallographic -4 symmetry, the Cu(II) ions are coordinated by the tridentate Schiff base ligands and water mol-ecules, forming a tetra-nuclear Cu4O4 cubane-like core. The Cu(II) ion adopts a CuNO5 elongated octa-hedral environment. The coordination environment of Cu(II) at 200?K displays a small contraction of the Cu-N/O bonds, compared with the room-temperature structure. In the crystal lattice, the neutral clusters are linked by inter-molecular O-H?O hydrogen bonds into a one-dimensional hydrogen-bonding network propagating along the b axis.

| S-EPMC4647398 | 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