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Crystal structure of chlorido-{5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porphyrinato-?(4) N}iron(III).

ABSTRACT: The title compound, [Fe(C64H64N8O4)Cl], is a five-coordinate square-pyramidal porphyrin complex with a chloride ion in the axial position, being coordinated from the protected side of the porphyrin; the Fe(III) atom is displaced by 0.474?(5)?Å from the 24-atom mean plane of the porphyrin core towards the chloride. The porphyrin moiety is a 'picket-fence' 5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porph-yrinate (por) group. The Fe-Cl bond length is 2.221?(2)?Å and the Fe-N(por) bond lengths are in the range 2.043?(5)-2.063?(5)?Å. The supra-molecular architecture of the crystal is sustained by C-H?O inter-actions between the pyrrolic and phenyl H atoms of one mol-ecule and the carbonyl O atoms of the 2,2-di-methyl-propanamido groups of adjacent mol-ecules. The methyl groups of three of the four tert-butyl substituents exhibited rotational disorder over two positions. The investigated crystal was twinned by a twofold rotation about the (001) axis with a refined twin ratio of 0.4086?(16).

SUBMITTER: Awasabisah D

PROVIDER: S-EPMC4384593 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

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Chlorido{5,10,15,20-tetra-kis-[2-(2,2-dimethyl-propanamido)-phen-yl]porphyrinato-?N,N',N'',N'''}iron(III) chloro-benzene hemisolvate monohydrate.

Project description:In the title complex, [Fe(C(64)H(64)N(8)O(4))Cl]·0.5C(6)H(5)Cl·H(2)O, the equatorial iron-pyrrole N atom distance (Fe-N(p)) is 2.065?(2)?Å and the axial Fe-Cl distance is 2.207?(2)?Å. The iron cation is displaced by 0.420?(4)?Å from the 24-atom mean plane of the porphyrin core. The asymmetric unit contains a quarter of an [Fe(III)(C(64)H(64)N(8)O(4))Cl] complex mol-ecule, with a fourfold rotation axis passing through the central metal cation and the Cl ligand, along with disordered mol-ecules of chloro-benzene and water of solvation; the solvent mol-ecules were excluded from the refinement.

| S-EPMC3099838 | biostudies-other

[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

{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

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

Di-chlorido-(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)anti-mony(V) hexa-chlorido-anti-monate(V).

Project description:The asymmetric unit of the title compound, [Sb(C44H28N4)Cl2][SbCl6], consists of one half of an anti-mony(V) tetra-phenyl-porphyrin complex cation and one half of an hexa-chlorido-anti-monate(V) anion. In the complex cation, the Sb(V) atom lies on an inversion center and is octa-hedrally coordinated by four N atoms from a macrocyclic tetra-phenyl-porphyrinate ligand and two chloride ions. The complex cation has approximately a planar core with a maximum deviation of 0.018?(5)?Å from the porphyrin mean plane. The average Sb-N distance is 2.062?(11)?Å, while the Sb-Cl distance is 2.355?(1)?Å. The Sb(V) atom of the anion is also located on an inversion center. The [SbCl6](-) octa-hedron exhibits rhombic distortion characterized by the Sb-Cl bond lengths [2.311?(3), 2.374?(2) and 2.393?(4)?Å]. In the crystal, the cations and anions are linked C-H? Cl hydrogen bonds, forming a layer parallel to (211).

| S-EPMC4120531 | biostudies-literature

[5,10,15,20-Tetra-kis(4-chloro-phen-yl)porphyrinato]bis-(tributyl-phosphine)cobalt(III) perchlorate.

Project description:In the mol-ecule of the title compound, [Co(C(44)H(24)Cl(4)N(4)){(C(4)H(9))(3)P}(2)]ClO(4), the Co(III) centre has a slightly distorted octa-hedral geometry and is coordinated by four N atoms of the tetra-pyrrolic ring in the equatorial positions and two phosphine ligands in the axial positions. The dihedral angles between meso-substituted chloro-phenyl rings and the basic tetra-pyrrolic ring are 82.66 (9), 82.16 (7), 83.97 (11) and 76.87 (8)°. In one of the phosphine ligands, the two terminal methyl groups are disordered over two positions with refined site-occupancy ratios of 0.70 (7):0.30 (7) and 0.66 (2):0.34 (2). In the crystal structure, mol-ecules are linked together along the a axis by inter-molecular C-H⋯Cl inter-actions. The crystal structure is further stabilized by intra-molecular C-H⋯O and C-H⋯N inter-actions and inter-molecular C-H⋯O and C-H⋯π inter-actions.

| S-EPMC2969721 | 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

(Cryptand-222)potassium(+) (hydrogensulfido)[5,10,15,20-tetra-kis(2-pival-amido-phen-yl)porphyrinato]ferrate(II).

Project description:As part of a systematic investigation for a number of Fe(II) porphyrin complexes used as biomimetic models for cytochrome P450, crystals of the title compound, [K(C(18)H(36)N(2)O(6))][Fe(II)(C(64)H(64)N(8)O(4))(HS)], were prepared. The compound exhibits a non-planar conformation with major ruffling and saddling distortions. The average equatorial iron-pyrrole N atom [Fe-N(p) = 2.102?(2)?Å] bond length and the distance between the Fe(II) atom and the 24-atom core of the porphyrin ring (Fe-P(C)= 0.558?Å) are typical for high-spin iron(II) penta-coordinate porphyrinates. One of the tert-butyl groups in the structure is disordered over two sets with occupancies of 0.84 and 0.16.

| S-EPMC2977240 | biostudies-literature

(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

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