Soumaya Nasri

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

The title compound, [Mg(C44H24Br4N4)(H2O)2] or [Mg(TBrPP)(H2O)2], where TBrPP is the 5,10,15,20-tetrakis(4-bromophenyl)porphyrinato ligand, was obtained unintentionally as a by-product of the reaction of the [Mg(TBrPP)] complex with an excess of dimethylglyoxime in dichloromethane. The entire molecule 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 MgII 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 molecule are incompatible with the fourfold rotation axis and are disordered over two sites. In the crystal, molecules are packed in rows along [001]. Weak intermolecular C—H⋯π and C—H⋯Br interactions, as well as O—H⋯Br hydrogen bonds, stabilize the crystal packing.

Diaqua­(5,10,15,20-tetra­phenyl­porphyrinato-κ4N)magnesium–18-crown-6 (1/1)

In the title compound, [Mg(C44H28N4)(H2O)2]·C12H24O6, the MgII cation lies on an inversion center and is octahedrally coordinated by the four N atoms of the deprotonated tetraphenylporphyrin (TPP) ligand and by two water molecules. The asymmetric unit contains one half of the [Mg(TPP)(H2O)2] complex and one half of an 18-crown-6 molecule. The average equatorial magnesium–pyrrole N atom distance (Mg—Np) is 2.071u2005(1)u2005Å and the axial Mg—O(H2O) bond length is 2.213u2005(1)u2005Å. The crystal packing is stabilized by two O—H⋯O hydrogen bonds between coordinating water molecules and adjacent 18-crown-6 molecules, and exhibits a one-dimensional supramolecular structure along the a axis. The supramolecular architecture is futher stabilized by weak C—H⋯π interactions. The 18-crown-6 molecule is disordered over two sets of sites with an occupancy ratio of 0.8:0.2.

Crystal structure of (1S,2S,2′R,3a′S,5R)-2′-[(5-bromo-1H-indol-3-yl)meth­yl]-2-isopropyl-5,5′-dimethyl­dihydro-2′H-spiro­[cyclo­hexane-1,6′-imidazo[1,5-b]isoxazol]-4′(5′H)-one

The absolute structure for the title compound, which has five chiral centres has been determined in this analysis. The supramolecular architecture comprises parallel zigzag chains formed through N—H⋯N and C—H⋯O hydrogen bonds, as well as intramolecular C—H⋯O, C—H⋯N and C—H⋯π interactions.

Crystal structure of (4-cyano­pyridine-κN){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-κ4N}zinc–4-cyano­pyridine (1/1)

In the crystal, the ZnII cation is chelated by four pyrrole-N atoms of the porphyrinate anion and coordinated by a pyridyl-N atom of the 4-cyanopyridine axial ligand in a distorted square-pyramidal geometry. The non-coordinating 4-cyanopyridine molecule is disordered over two positions in the supramolecular channel formed by complex molecules.

A new high-spin iron(III) bis(aqua) complex with the meso-tetra(para-chlorophenyl)porphyrin: X-ray crystallography, Hirshfeld surface analysis, magnetic, EPR and electrochemical properties

Chemical preparation of the bis(aqua) iron(III) metalloporphyrin [FeIII(TClPP)(H2O)2](SO3CF3)·2(Pnz)·3/4(C6H12)·2H2O (TClPPu2009=u2009TClPPu2009=u20095,10,15,20-tetra(para-chlorophenyl)porphyrinato and Pnzu2009=u2009phenazine) coordination complex (I) was made. The crystal structure of (I) was determined by X-ray single-crystal diffraction and elucidated by Hirshfeld surface approach. Magnetic, spectroscopic and electrochemical properties were also reported and discussed. The mean equatorial distance (Fe–Np) between the iron(III) atom and porphyrin nitrogen atoms is appropriate to a high-spin (Su2009=u20095/2) iron(III) complex. The high-spin state is also confirmed by both magnetic and electron paramagnetic resonance (EPR) spectroscopy data. The repetitive building unit of the crystal structure provides [FeIII(TClPP)(H2O)2]+ ion complexes, two non-coordinated Pnz molecules and two water molecules which are interconnected by O–H···O/N/Cl, C–H···O/F/Cl hydrogen bonds, and by C–X···π, C–H···π and π–π stacking intermolecular contacts, forming a 3D supramolecular network. The role and nature of these intermolecular interactions were quantitatively analysed by 3D Hirshfeld surface analysis and associated 2D fingerprint plots. Cyclic voltammetry measurements indicate a one-electron reversible reduction wave with an E1/2 (Fe(III)/Fe(II) half-potential value of −0.24xa0V, which confirms the high-spin Su2009=u20095/2 state of the studied complex.

Crystal structure of 5-chloro­methyl-N-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)meth­yl]isoxazolidine-3-carboxamide

The title compound crystallized with two independent molecules in the asymmetric unit. Each molecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering.

Crystal structure of an unknown solvate of (piperazine-κN){5,10,15,20-tetra­kis­[4-(benzo­yloxy)phen­yl]porphyrinato-κ4N}zinc

The molecular structure of the piperazine[5,10,15,20-(tetraphenylbenzoate)porphyrinato-κ4 N]zinc(II) complex is composed of parallel pairs of layers with an interlayer distance of 4.100u2005Å while the distance between two pairs of layers is 4.047u2005Å.