Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of meso-tetra-kis-(4-nitro-phen-yl)porphyrin nitro-benzene disolvate.

ABSTRACT: The porphyrin core of the title centrosymmetric compound, C44H26N8O8·2C6H5NO2, is approximately planar, the maximum deviation being 0.069?(3)?Å. The planes of the benzene rings of the nitro-phenyl substituents are almost perpendicular to the porphyrin mean plane, making dihedral angles of 73.89?(9) and 89.24?(9)°. The two pyrrole ring H atoms are equally disordered over the four pyrrole ring N atoms. In the crystal, weak C-H?O and C-H?N hydrogen bonds link the porphyrin mol-ecules into a three-dimensional supra-molecular network. The nitro-benzene solvent mol-ecules are linked by weak C-H?O hydrogen bonds into supra-molecular chains propagating along the a-axis direction.

SUBMITTER: Seredyuk M

PROVIDER: S-EPMC4257332 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of meso-tetra-kis-(4-nitro-phen-yl)porphyrin nitro-benzene disolvate.

Seredyuk Maksym M Gumienna-Kontecka Elzbieta E Brzuszkiewicz Anna A Iskenderov Turganbay S TS Kalibabchuk Valentina A VA

Acta crystallographica. Section E, Structure reports online 20141004 Pt 11

The porphyrin core of the title centrosymmetric compound, C44H26N8O8·2C6H5NO2, is approximately planar, the maximum deviation being 0.069 (3) Å. The planes of the benzene rings of the nitro-phenyl substituents are almost perpendicular to the porphyrin mean plane, making dihedral angles of 73.89 (9) and 89.24 (9)°. The two pyrrole ring H atoms are equally disordered over the four pyrrole ring N atoms. In the crystal, weak C-H⋯O and C-H⋯N hydrogen bonds link the porphyrin mol-ecules into a three-d ...[more]

PMID: 25484793

Similar Datasets

[5,10,15,20-Tetra-kis-(penta-fluoro-phen-yl)porphyrin-ato]zinc(II) benzene disolvate.

Project description:Single crystals of the title zinc porphyrinato complex, [Zn(C44H8F20N4)]·2C6H6, were obtained by the solvent evaporation method. The molecular complex exhibits point group symmetry with the central ZnII atom located on an inversion centre. The porphyrinato core is approximately planar, and the cation has no other ligating atoms than the four porphyrinato N atoms. π-π inter-actions between benzene solvent mol-ecules and [Zn(TFPP)] units lead to multilayer packing structures. In addition, inter-molecular C-H⋯F hydrogen bonding is observed between [Zn(TFPP)] mol-ecules.

| S-EPMC9462257 | biostudies-literature

Crystal structure of 5,15-bis-(4-methyl-phen-yl)-10,20-bis-(4-nitro-phen-yl)porphyrin nitro-benzene disolvate.

Project description:The whole mol-ecule of the title porphyrin, C46H32N6O4·2C6H5NO2, which crystallized as a nitro-benzene disolvate, is generated by inversion symmetry. The porphyrin macrocycle is almost planar, the maximum deviation from the mean plane of the non-hydrogen atoms is 0.097 (2) Å. The aryl rings at the meso positions are inclined to this mean plane by 74.84 (6)° for the nitro-phenyl rings and 73.37 (7)° for the tolyl rings. In the crystal, the porphyrin mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains along [100]. The solvent mol-ecules are also linked by C-H⋯O hydrogen bonds, forming chains along [100]. Inter-digitation of the p-tolyl groups along the c axis creates rectangular channels in which the solvent mol-ecules are located.

| S-EPMC5778485 | 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⋯π inter-actions. The molecular symmetry is .

| S-EPMC2915253 | biostudies-literature

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

Project description: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.

| S-EPMC3435825 | biostudies-literature

([2.2.2]Cryptand)potassium (4-methyl-benzene-thiol-ato)[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyr-inato]manganate(II) tetra-hydro-furan disolvate.

Project description:Single crystals of the title compound, [K(C18H36N2O6)][Mn(C44H24Cl4N4)(C7H7S)]·2C4H8O, were obtained by the solvent evaporation method. The MnII cation is coordinated by four pyrrole N atoms (Np) of the porphyrin ring and one S atom of the apical 4-methyl-benzene-thiol-ate ligand with the average Mn-Np and the apical Mn-S bond lengths being 2.160 (9) and 2.4642 (8) Å, respectively. Two tetra-hydro-furan solvent mol-ecules and a potassium cation chelated inside a [2.2.2]cryptand (4,7,13,16,21,24-hexa-oxa-1,10-di-aza-bicyclo[8.8.8]hexa-cosa-ne) are also present.

| S-EPMC9462021 | biostudies-literature

[meso-5,10,15,20-Tetra-kis(3-methyl-thio-phen-2-yl)porphyrinato-κ(4) N,N',N'',N''']nickel(II) benzene hemisolvate.

Project description:In the title compound, [Ni(C40H28N4S4)]·0.5C6H6, the Ni(II) atom is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N4 donor set and the pyrrole rings being in the range 16.24 (5)-22.47 (5)°. Each of the six-membered chelate rings is twisted about an Ni-N bond and the dihedral angles between diagonally opposite chelate rings are 21.36 (4) and 23.87 (4)°; each pair of rings is oriented in opposite directions. The methyl-thienyl rings are twisted out of the plane of the central N4 core with dihedral angles in the range 75.98 (2)-88.70 (5)°. All four methyl-thienyl groups are disordered over two sets of sites, as is commonly found with such groups, with occupancies of 0.553 (8):0.447 (8), 0.579 (7):0.421 (7), 0.796 (6):0.204 (6) and 0.956 (7):0.044 (7). The benzene solvent mol-ecule was found to be present in half-occupancy.

| S-EPMC3884990 | biostudies-literature

[5,10,15,20-Tetra-kis(4-meth-oxy-phen-yl)porphyrinato]zinc di-chloro-methane disolvate.

Project description:In the title compound, [Zn(C48H36N4O4)]·2CH2Cl2, the Zn(II) ion lies on an inversion center and is coordinated in an almost ideal square-planar geometry. The asymmetric unit also contains one di-chloro-methane solvent mol-ecule. The unique meth-oxy-substituted benzene rings form dihedral angles of 59.38 (6) and 66.77 (6)° with the mean plane (r.m.s. deviation of fitted atoms = 0.0282 Å) of the atoms in the porphyrin core. The packing is characterized by close contacts between the Zn(II) ion and two symmetry-related mol-ecules through the O atoms of a meth-oxy-phenyl group [Zn⋯O = 2.694 (2) Å], forming a two-dimensional network parallel to (100).

| S-EPMC3793700 | 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

{meso-Tetra-kis[p-(hept-yloxy)phen-yl]-porphyrinato}silver(II).

Project description:The title compound, [Ag(C(72)H(84)N(4)O(4))], crystallizes with the Ag(II) cation on a centre of symmetry. The macrocyclic 24-membered ring core is planar with a mean deviation of 0.0311?(15)?Å and the four-coordinate Ag(II) cation fits into its center, at 2.0814?(19) and 2.0872?(19)?Å, from the surrounding pyrrole-N atoms, in agreement with what is found in related compounds. The p-heptyl-oxyphenyl groups are rotated 75.51?(5) and 84.45?(8)° with respect to the porphyrin mean plane, due to steric hindrance with the pyrrole-H atoms of the macrocycle.

| S-EPMC3200905 | biostudies-other

1,3,5,7-Tetra-kis(4-iodo-phen-yl)adamantane benzene tetra-solvate.

Project description:The title mol-ecule, C(34)H(28)I(4)·4C(6)H(6), has crystallographic symmetry and crystallizes with four symmetry-related benzene solvent mol-ecules. The phenyl group is eclipsed with one of the adamantane C-C bonds. The tetra-phenyl-adamantane units and the benzene solvent mol-ecules are connected by weak inter-molecular phen-yl-benzene C-H?? and benzene-benzene C-H?? inter-actions. In the crystal, mol-ecules are linked along the c-axis direction via the iodo-phenyl groups by a combination of weak inter-molecular I?I [3.944?(1)?Å] and I??(phen-yl) [3.608?(6) and 3.692?(5)?Å] inter-actions.

| S-EPMC3006832 | biostudies-other

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