Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of an unknown solvate of (piperazine-κN){5,10,15,20-tetra-kis-[4-(benzo-yloxy)phen-yl]porphyrinato-κ(4) N}zinc.

ABSTRACT: The title compound, [Zn(C72H44N4O8)(C4H10N2)] or [Zn(TPBP)(pipz] (where TPBP and pipz are 5,10,15,20-tetra-kis-[4-(benzo-yloxy)phen-yl]porphyrinato and piperazine ligands respectively), features a distorted square-pyramidal coordin-ation geometry about the central Zn(II) atom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitro-gen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn-N(pyrrole) bond length is 2.078 (7) Å and the Zn- N(pipz) bond length is 2.1274 (19) Å. The zinc cation is displaced by 0.4365 (4) Å from the N4C20 mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling deformations. In the crystal, the supra-molecular structure is made by parallel pairs of layers along (100), with an inter-layer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] procedure in PLATON following unsuccessful attempts to model it as being part of disordered n-hexane solvent and water mol-ecules. The given chemical formula and other crystal data do not take into account these solvent mol-ecules.

SUBMITTER: Nasri S

PROVIDER: S-EPMC4992910 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

{5,10,15,20-Tetra-kis[4-(hex-yloxy)phen-yl]porphyrinato}nickel(II).

Project description:The mol-ecule of the title compound, [Ni(C(68)H(76)N(4)O(4))], is located on a crystallographic inversion center. The Ni-N distances within the square-shaped coordination environment are 1.951?(2) and 1.954?(2)?Å. Three terminal C atoms in one of the hexyl groups are disordered over two sets of sites, with site-occupancy factors of 0.615?(13) and 0.385?(13).

| S-EPMC3379137 | biostudies-literature

{5,10,15,20-Tetra-kis[4-(oct-yloxy)phen-yl]porphyrinato}copper(II).

Project description:In the title compound, [Cu(C(76)H(92)N(4)O(4))], the central Cu(II) ion is situated on an inversion centre. The porphyrinate core exhibits a nearly planar conformation [maximum deviation = 0.027?(3)?Å], with Cu-N distances of 1.997?(2) and 2.001?(2)?Å. The benzene rings of the 4-octyloxyphenyl groups are rotated at angles of 84.02?(8) and 77.02?(6)° with respect to the mean plane of the porphyrin fragment. The two terminal C atoms in the octyl group are disordered over two positions of equal occupancy.

| S-EPMC3238604 | biostudies-literature

Chloridonitros-yl[meso-5,10,15,20-tetra-kis-(p-tol-yl)porphyrinato-κN,N',N'',N''']osmium(II) tetra-hydro-furan tetra-solvate.

Project description:The title compound, [OsCl(NO)(C(48)H(36)N(4))]·4C(4)H(8)O, is a six-coordinate osmium(II) porphyrin complex with nitrosyl (NO) and chloride (Cl) ligands trans to each other in an octa-hedral geometry. The metal complex lies on a fourfold rotation axis that passes through the Os, N, O and Cl atoms. The NO and Cl ligands are disordered in an 0.511 (12):0.486 (12) ratio.

| S-EPMC3051540 | biostudies-literature

Crystal structure of bis-(benzyl-amine-κN)[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-κ(4) N]iron(II) n-hexane monosolvate.

Project description:In the title compound, [Fe(II)(C44H24Cl4N4)(C6H5CH2NH2)2]·C6H14 or [Fe(II)(TPP-Cl)(BzNH2)2]·n-hexane [where TPP-Cl and BzNH2 are 5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinate and benzyl-amine ligands, respectively], the Fe(II) cation lies on an inversion centre and is octa-hedrally coordinated by the four pyrrole N atoms of the porphyrin ligand in the equatorial plane and by two amine N atoms of the benzyl-amine ligand in the axial sites. The crystal structure also contains one inversion-symmetric n-hexane solvent mol-ecule per complex mol-ecule. The average Fe-Npyrrole bond length [1.994 (3) Å] indicates a low-spin complex. The crystal packing is sustained by N-H⋯Cl and C-H⋯Cl hydrogen-bonding inter-actions and by C-H⋯π inter-molecular inter-actions, leading to a three-dimensional network structure.

| S-EPMC4704743 | biostudies-literature

Chlorido(pyridine-κN)(5,10,15,20-tetra-phenyl-porphyrinato-κ(4)N)cobalt(III) chloro-form hemisolvate.

Project description:In the title complex, [CoCl(C(44)H(28)N(4))(C(5)H(5)N)]·0.5CHCl(3) or [Co(III)(TPP)Cl(py)]·0.5CHCl(3) (where TPP is the dianion of tetra-phenyl-porphyrin and py is pyridine), the average equatorial cobalt-pyrrole N atom bond length (Co-N(p)) is 1.958 (7) Å and the axial Co-Cl and Co-N(py) distances are 2.2339 (6) and 1.9898 (17) Å, respectively. The tetra-phenyl-porphyrinate dianion exhibits an important nonplanar conformation with major ruffling and saddling distortions. In the crystal, mol-ecules are linked via weak C-H⋯π inter-actions. In the difference Fourier map, a region of highly disordered electron density was estimated using the SQUEEZE routine [PLATON; Spek (2009 ▶), Acta Cryst. D65, 148-155] to be equivalent to one half-mol-ecule of CHCl(3) per mol-ecule of the complex.

| S-EPMC3414153 | biostudies-literature

Crystal structure of (diethyl ether-κO)[5,10,15,20-tetra-kis-(2-iso-thio-cyanato-phen-yl)porphyrinato-κ4 N]zinc diethyl ether solvate.

Project description:The crystal structure of the title compound, [Zn(C48H24N8S4)(C4H10O)]·C4H10O, consists of discrete porphyrin complexes that are located on a twofold rotation axis. The ZnII cation is fivefold coordinated by four N atoms of the porphyrin moiety and one O atom of a diethyl ether mol-ecule in a slightly distorted square-pyramidal environment with the diethyl ether mol-ecule in the apical position. The porphyrin backbone is nearly planar with the metal cation slightly shifted out of the plane towards the coordinating diethyl ether mol-ecule. All four iso-thio-cyanato groups of the phenyl substituents at the meso-positions face the same side of the porphyrin, as is characteristic for picket fence porphyrins. In the crystal structure, the discrete porphyrin complexes are arranged in such a way that cavities are formed in which additional diethyl ether solvate mol-ecules are located around a twofold rotation axis. The O atom of the solvent mol-ecule is not positioned exactly on the twofold rotation axis, thus making the whole mol-ecule equally disordered over two symmetry-related positions.

| S-EPMC6218912 | biostudies-literature

Crystal structure of di-aqua-[5,10,15,20-tetra-kis-(4-bromo-phen-yl)porphyrinato-κ(4) N]magnesium.

Project description:The title compound, [Mg(C44H24Br4N4)(H2O)2] or [Mg(TBrPP)(H2O)2], where TBrPP is the 5,10,15,20-tetra-kis-(4-bromo-phen-yl)porphyrinato ligand, was obtained unintentionally as a by-product of the reaction of the [Mg(TBrPP)] complex with an excess of di-methyl-glyoxime in di-chloro-methane. The entire mol-ecule exhibits point group symmetry 4/m. In the asymmetric unit, except for two C atoms of the phenyl ring, all other atoms lie on special positions. The Mg(II) atom is situated at a site with symmetry 4/m, while the N and the C atoms of the porphyrin macrocycle, as well as two C atoms of the phenyl ring and the Br atom lie in the mirror plane containing the porphyrin core. The H atoms of the axially bonded water mol-ecule are incompatible with the fourfold rotation axis and are disordered over two sites. In the crystal, mol-ecules are packed in rows along [001]. Weak inter-molecular C-H⋯π and C-H⋯Br inter-actions, as well as O-H⋯Br hydrogen bonds, stabilize the crystal packing.

| S-EPMC4350761 | biostudies-literature

5,10,15,20-Tetra-kis(4-acetyl-oxyphen-yl)porphyrin including an unknown solvate.

Project description:Mol-ecules of the title compound, C52H38N4O8, are located on an inversion center so that the asymmetric cell contains one half of the mol-ecule. The macrocycle exhibits a ruffled conformation with a maximum deviation of 0.16?Å for the 24 macrocycle atoms: the dihedral angle between adjacent five-membered rings is 5.13?(19)°. The benzene rings are rotated by 70.25?(19)° with respect to their adjacent protonated five-membered rings, and by 65.56?(19)° with respect to the unprotonated rings. The porphyrin conformation is supported by bifurcated N-H?(N,N) hydrogen bonds. The structure contained poorly resolved solvent mol-ecules in voids of volume 217?Å(3) per unit cell. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. As the solvent could not be identified exactly, it was not included in the calculation of the overall formula weight, density and absorption coefficient.

| S-EPMC3589037 | biostudies-other

[5,10,15,20-Tetra-kis(4-meth-oxy-phen-yl)porphyrinato-κN,N',N'',N'''](trifluoro-methane-sulfonato-κO)-iron(III).

Project description:The title compound, [Fe(CF(3)O(3)S)(C(48)H(36)N(4)O(4))], is a five-coordinate iron(III) porphyrin complex with a trifluoro-methane-sulfonate anion as an axial ligand. The Fe(III) atom is displaced by 0.40 (1) Å towards the trifluoro-methane-sulfonate anion from the 24-atom mean plane of the porphyrin. The average Fe-N(p) distance is 2.044 (2) Å and the Fe-O distance is 2.001 (2) Å.

| S-EPMC3051595 | biostudies-literature

(Nitrato-?O)oxido(5,10,15,20-tetra-phenyl-porphyrinato-?N)molybdenum(V) benzene solvate.

Project description:In the title compound, [Mo(C(44)H(28)N(4))(NO(3))O]·C(6)H(6), the porphyrin ring is centrosymmetric. The Mo atom, oxide ion and nitrate ion are equally disordered over two sites, such that the Mo atom is displaced by 0.366?(1)?Å towards the oxide ion from the 24-atom mean plane of the porphyrin, and also makes a long Mo-O bond to a nitrate O atom. A centrosymmetric benzene solvent mol-ecule is situated between adjacent porphyrin mol-ecules.

| S-EPMC2959382 | 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