Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of bis-(1-methyl-1H-imidazole-?N (3))(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)iron(II)-1-methyl-1H-imidazole (1/2).

ABSTRACT: The title compound, [Fe(C44H28N4)(C4H6N2)2]·2C4H6N2, is a six-coordinate Fe(II)-porphyrinate complex with the metal located on a center of inversion and coordinated by two axial 1-methyl-imidazole ligands; the complex crystallizes as a 1-methyl-imidazole disolvate. The 1-methyl-imidazole group bonded to the Fe(II) atom [occupancy ratio 0.789?(4):0.211?(4)] and the unbound 1-methyl-imidazole mol-ecule [0.519?(4):0.481?(4)] were disordered. The average Fe-N(porphyrinate) bond length is 1.998?(3)?Å and the axial Fe-N(imidazole) bond length is 1.9970?(12)?Å. In the crystal, mol-ecules are linked into a three-mol-ecule aggregate by two weak C-H?N inter-actions.

SUBMITTER: Guan Y

PROVIDER: S-EPMC4350711 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of bis-(1-methyl-1H-imidazole-κN (3))(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)iron(II)-1-methyl-1H-imidazole (1/2).

Guan Ye Y Powell Douglas R DR Richter-Addo George B GB

Acta crystallographica. Section E, Crystallographic communications 20150211 Pt 3

The title compound, [Fe(C44H28N4)(C4H6N2)2]·2C4H6N2, is a six-coordinate Fe(II)-porphyrinate complex with the metal located on a center of inversion and coordinated by two axial 1-methyl-imidazole ligands; the complex crystallizes as a 1-methyl-imidazole disolvate. The 1-methyl-imidazole group bonded to the Fe(II) atom [occupancy ratio 0.789 (4):0.211 (4)] and the unbound 1-methyl-imidazole mol-ecule [0.519 (4):0.481 (4)] were disordered. The average Fe-N(porphyrinate) bond length is 1.998 (3) Å ...[more]

PMID: 25844207

Similar Datasets

Crystal structure of bis-(1-ethyl-1H-imidazole-?N3)(5,10,15,20-tetra-phenyl-porphyrinato-?4N)iron(II) tetra-hydro-furan monosolvate.

Project description:The title complex, [Fe(C44H28N4)(C5H8N2)2]·C4H8O, possesses inversion symmetry with the iron(II) atom located on a center of symmetry. The metal atom is coordinated in a symmetric octa-hedral geometry by four pyrrole N atoms of the porphyrin ligand in the equatorial plane and two N atoms of 1-ethyl-imidazole ligands in the axial sites; the complex crystallizes with a tetra-hydro-furan solvent mol-ecule. The average Fe-Np (Np is a porphyrin N atom) bond length is 1.995?(3)?Å and the axial Fe-NIm (NIm is an imidazole N atom) bond length is 1.994?(2)?Å. The two 1-ethyl-imidazole ligands are mutually parallel. The dihedral angle between the 1-ethyl-imidazole plane and the plane of the closest Fe-Np vector is 24.5°. In the crystal, the only significant inter-molecular inter-actions present are C-H?? inter-actions.

| S-EPMC6002823 | biostudies-other

Crystal structure of a polymorph of <i>μ</i>-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato)iron(III)].

Project description:The title compound, [Fe2(C44H28N4O)2O], was obtained as a by-product during the synthesis of FeIII tetra-phenyl-porphyrin perchlorate. It crystallizes as a new polymorphic modification in addition to the ortho-rhom-bic form previously reported [Hoffman et al. (1972 ▸). J. Am. Chem. Soc. 94, 3620-3626; Swepston & Ibers (1985 ▸) Acta Cryst. C41, 671-673; Kooijmann et al. (2007 ▸). Private Communication (refcode 667666). CCDC, Cambridge, England]. In its crystal structure, the two crystallographically independent FeIII cations are coordinated in a square-planar environment by the four N atoms of a tetra-phenyl-porphyrin ligand. The FeIII-tetra-phenyl-porphyrine units are linked by a μ2-oxido ligand into a dimer with an Fe-O-Fe angle close to linearity. The final coordination sphere for each FeIII atom is square-pyramidal with the μ2-oxido ligand in the apical position. The crystal under investigation consisted of two domains in a ratio of 0.691 (3): 0.309 (3).

| S-EPMC6658976 | biostudies-literature

(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

(1-Methyl-1H-imidazole-?N (3))(1-methyl-2-nitroso-benzene-?N)(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)iron(II) di-chloro-methane monosolvate.

Project description:The solvated title compound, [Fe(C44H28N4)(C4H6N2)(C7H7NO)]·CH2Cl2, is a porphyrin complex containing an octahedrally coordinated Fe(II) atom with 1-methylimidazole [Fe-N = 2.0651?(17)?Å] and o-nitro-sotoluene ligands at the axial positions. The o-nitro-sotoluene ligand is N-bound to iron(II) [Fe-N = 1.8406?(18)Å and Fe-N-O = 122.54?(14)°]. The axial N-Fe-N linkage is almost linear, with a bond angle of 177.15?(7)°. One phenyl group of the porphyrin ligand is disordered over two orientations in a 0.710?(3):0.290?(3) ratio. The di-chloro-methane solvent mol-ecule was severely disordered and its contribution to the scattering was removed with the SQUEEZE routine [van der Sluis & Spek (1990 ?). Acta Cryst. A46, 194-201].

| S-EPMC3998258 | biostudies-other

Tri-?-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato-?N)niobium(V)].

Project description:In the title dinuclear Nb(V) compound, [Nb(2)(C(44)H(28)N(4))(2)O(3)], each Nb atom is seven-coordinated with three bridging O atoms and four N atoms from a chelating tetra-phenyl-porphyrinate anion. The Nb-O bond lengths range from 1.757?(6) to 2.331?(6)?Å, and the average (niobium-pyrrole N atom) distance is 2.239?Å. In the dinuclear mol-ecule, the Nb?Nb separation is 2.8200?(8)?Å, and the dihedral angle between the two porphyrinate mean planes is 5.4?(1)°. Weak inter-molecular C-H?? inter-actions are present in the crystal structure.

| S-EPMC3151801 | biostudies-other

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

Project description: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).

| S-EPMC4384593 | biostudies-literature

Substitutional disorder in bis-[(cyanato-?O)/hydroxido(0.5/0.5)](5,10,15,20-tetra-phenyl-porphyrinato-?N)tin(IV).

Project description:The title complex, [Sn(IV)(C(44)H(28)N(4))(CNO)(OH)], exhibits substitutional disorder of the OH(-) and OCN(-) axial ligands. Thus, the cyanato-O ligand and the hydroxyl group bonded to the central Sn(IV) atom share statistically the axial position. The Sn(IV) ion is hexa-coordinated by the four N atoms of the pyrrole rings of the tetra-phenyl-porphyrin (TPP) and the O atoms of the two disordered OCN(-) and OH(-) axial ligands. The equatorial tin-pyrrole N atom distance (Sn-N(p)) is 2.100?(2)?Å and the axial Sn-O(OCN) or Sn-O(OH) bond length is 2.074?(2)?Å.

| S-EPMC3152010 | biostudies-literature

Crystal structure of chlorido-(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)manganese(III) 2-amino-pyridine disolvate.

Project description:In the title compound, [Mn(C44H28N4)Cl]·2C5H6N2, the Mn(III) centre is coordinated by four pyrrole N atoms [averaged Mn-N = 2.012?(4)?Å] of the tetra-phenyl-porphyrin mol-ecule and one chloride axial ligand [Mn-Cl = 2.4315?(7)?Å] in a square-pyramidal geometry. The porphyrin macrocycle exhibits a non-planar conformation with major ruffling and saddling distortions. In the crystal, two independent solvent mol-ecules form dimers through N-H?N hydrogen bonding. In these dimers, one amino N atom has a short Mn?N contact of 2.642?(1)?Å thus completing the Mn environment in the form of a distorted octa-hedron, and another amino atom generates weak N-H?Cl hydrogen bonds, which link further all mol-ecules into chains along the a axis.

| S-EPMC4384609 | biostudies-literature

1,2,4,5-Tetra-phenyl-1H-imidazole.

Project description:The asymmetric unit of the title compound, C(27)H(20)N(2), contains two independent mol-ecules, A and B. In both mol-ecules, the N atom in the 1-position and the C atom in the 5-position are statistically disordered [as 0.571?(8):0.429?(8) in A and 0.736?(9):0.264?(9) in B]. The phenyl rings in the 1-, 2-, 4- and 5-positions in A are twisted from the central imidazole ring by 84.3?(2), 21.6?(2), 21.5?(2) and 75.7?(2)°, respectively. The corresponding dihedral angles in B are 85.5?(2), 3.8?(2), 2.4?(2) and 81.7?(2)°, respectively.

| S-EPMC3275280 | biostudies-literature

Crystal structure of bis-(benzyl-amine-?N)[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-?(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?? inter-molecular inter-actions, leading to a three-dimensional network structure.

| S-EPMC4704743 | 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