Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Carter SM

PROVIDER: S-EPMC2959382 | biostudies-literature | 2008 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(Nitrato-κO)oxido(5,10,15,20-tetra-phenyl-porphyrinato-κN)molybdenum(V) benzene solvate.

Carter Shawn M SM Xu Nan N Khan Masood A MA Powell Douglas R DR Richter-Addo George B GB

Acta crystallographica. Section E, Structure reports online 20080927 Pt 10

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. ...[more]

PMID: 21201070

Similar Datasets

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 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

Tetra-ethyl-ammonium dicyanido(5,10,15,20-tetra-phenyl-porphyrinato)ferrate(III) di-chloro-methane monosolvate.

Project description:The title compound, (C8H20N)[Fe(C44H28N4)(CN)2]·CH2Cl2 or (Et4N)[Fe(TPP)(CN)2], was recrystallized from di-chloro-methane-diethyl ether. The compound crystallizes with the two unique halves of the Fe(III) porphyrinato complex, one tetra-ethyl-ammonium cation and one inter-stitial di-chloro-methane mol-ecule within the asymmetric unit. Both anionic Fe(III) complexes exhibit inversion symmetry. Both the cation and the solvent mol-ecules show positional disorder. The cation is disordered over two sets of sites with an occupancy ratio of 0.710?(3):0.290?(3); the solvent mol-ecule is disordered over three positions with a 0.584?(6):0.208?(3):0.202?(5) ratio. The crystal packing features columns of [Fe(TPP)(CN)2](-) anions that propagate along [001]. The columns further pack into layers that are parallel to (011) and also include the Et4N(+) cations. The inter-stitial CH2Cl2 mol-ecules appear in the inter-layer space. This complex may serve as a useful precursor for the assembly of multinuclear and extended CN-bridged complexes for the design of single-mol-ecule and single-chain magnets, respectively.

| S-EPMC3793695 | biostudies-literature

(5,10,15,20-Tetra-phenyl-porphyrinato-?N)cobalt(II)-18-crown-6 (1/1).

Project description:The asymmetric unit of the title compound, [Co(C(44)H(28)N(4))]·C(12)H(24)O(6), contains one half of a Co(II)(TPP) (TPP is tetra-phenyl-porphyrin) complex and one half of an 18-crown-6 mol-ecule of crystallization, both lying on inversion centers. The Co(II)(TPP) complex exhibits a nearly planar conformation of the porphyrinate core [maximum deviation = 0.069?(2)?Å] with an average Co-N distance of 1.971?(4)?Å. The distance between the Co atom and the closest O atom of the 18-crown-6 mol-ecule is 2.533?(2)?Å, indicating a short non-bonded contact between the Co atom and the crown ether mol-ecule. An ethyl-ene group of the 18-crown-6 mol-ecule is disordered over two sites with occupancies of 0.565?(7) and 0.435?(7).

| S-EPMC2979047 | biostudies-literature

(5,10,15,20-Tetra-phenyl-porphyrinato-?(4) N)zinc-18-crown-6 (1/1).

Project description:In the title compound, [Zn(C44H28N4)]·C12H24O6, the Zn(II) ion lies on an inversion center and the asymmetric unit contains one half of a Zn(TPP) complex (TPP = 5,10,15,20-tetra-phenyl-porphyrin dianion) and one half of a centrosymmetric 18-crown-6 mol-ecule. The Zn(TPP) complex exhibits a nearly planar conformation of the porphyrin core [maximum deviation = 0.106?(2)?Å] with an average Zn-N distance of 2.047?(2)?Å. The title compound is considered as a one-dimensional polymer along [010], in which the Zn(TPP) moiety is linked to the closest O atoms of two symmetry-related 18-crown-6 mol-ecules with a Zn-O distance of 2.582?(1)?Å, completing a distorted octahedral coordination environment of the metal ion. The chains are mainly sustained by weak C-H?? inter-actions. An ethyl-ene group of the 18-crown-6 mol-ecule is disordered over three sites with occupancies of 0.50, 0.25 and 0.25.

| S-EPMC3793685 | biostudies-literature

Diaqua-(5,10,15,20-tetra-phenyl-porphyrinato-?(4)N)magnesium-18-crown-6 (1/1).

Project description:In the title compound, [Mg(C(44)H(28)N(4))(H(2)O)(2)]·C(12)H(24)O(6), the Mg(II) cation lies on an inversion center and is octa-hedrally coordinated by the four N atoms of the deprotonated tetra-phenyl-porphyrin (TPP) ligand and by two water mol-ecules. The asymmetric unit contains one half of the [Mg(TPP)(H(2)O)(2)] complex and one half of an 18-crown-6 mol-ecule. The average equatorial magnesium-pyrrole N atom distance (Mg-N(p)) is 2.071?(1)?Å and the axial Mg-O(H(2)O) bond length is 2.213?(1)?Å. The crystal packing is stabilized by two O-H?O hydrogen bonds between coordinating water mol-ecules and adjacent 18-crown-6 mol-ecules, and exhibits a one-dimensional supramolecular structure along the a axis. The supramolecular architecture is futher stabilized by weak C-H?? inter-actions. The 18-crown-6 mol-ecule is disordered over two sets of sites with an occupancy ratio of 0.8:0.2.

| S-EPMC3569206 | biostudies-literature

Aqua-(4-cyano-pyridine-?N (4))(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)magnesium.

Project description:In the title complex, [Mg(C44H28N4)(C6H4N2)(H2O)], the Mg(2+) cation is octa-hedrally coordinated and lies on an inversion center with the axially located 4-cyano-pyridine and aqua ligands exhibiting 50% substitutional disorder. The cyano-bound 4-cyano-pyridine mol-ecule also is disordered across the inversion centre. The four N atoms of the pyrrole rings of the dianionic 5,10,15,20-tetra-phenyl-porphyrin ligand occupy the equatorial sites of the octa-hedron [Mg-N = 2.0552?(10) and 2.0678?(11)?Å] and the axial Mg-(N,O) bond length is 2.3798?(12)?Å. The crystal packing is stabilized by weak inter-molecular C-H?? inter-actions.

| S-EPMC3588276 | biostudies-literature

Chlorido(pyridine-?N)(5,10,15,20-tetra-phenyl-porphyrinato-?(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?? 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

Chloridonitros-yl[meso-5,10,15,20-tetra-kis-(p-tol-yl)porphyrinato-?N,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

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