Aromatic C–H⋯π, C–H⋯O and parallel aromatic–aromatic interactions in the crystal structure of meso-tetrakis[4-(benzyloxy)phenyl] porphyrin

Analysis of the crystal packing of the title porphyrin derivative ( C72H54N4O4) suggests no classical hydrogen bonds between neighbor molecules. X-ray crystal structure shows that all benzyl units of this porphyrin have close C–H⋯π weak contacts with phenyl or porphyrinyl units forming a network of porphyrin rings. Also C–H⋯O and parallel aromatic–aromatic weak interactions play an important role in structure extension. All of these interactions control the crystal packing of molecules. X-ray diffraction was used to perform single crystal analysis. The structure was solved in the triclinic space group P-1, with unit cell parameters: a = 8.0597(3) Å, b = 11.6862(4) Å, c = 14.2572(5) Å, α = 96.173(3)°, β = 93.150(4)°, and γ = 93.679(3)°, V = 1329.72(8) Å3, Z = 1

The influence of the spin crossover on the crystal structure of the [Fe3(hyetrz)6(H2O)6](CF3SO3)6 complex compound.

[Fe3(hyetrz)6(H2O)6](CF3SO3)6 (where hyetrz = 4-(2’-hydroxyethyl)-1,2,4-triazole) is an interesting linear, trinuclear iron(II) compound with incomplete spin crossover. We reinvestigated crystal structure of this compound in the wide temperature range because the knowledge only about the crystal structure in the initial and final phases is not sufficient to establish correlations between the structural and magnetic properties of the spin crossover system. The complex [Zn3(hyetrz)6(H2O)6](CF3SO3)6 was used for comparison because it does not exhibit spin crossover phenomenon and it is isostructural with a high spin phase of Fe(II)

Phase transitions associated with conformational changes of ligand and anion reorientation trigger normal and reverse spin crossover : [abstract]

32nd European Crystallographic Meeting ECM 32, Vienna Austria, 18. – 23. 08. 201

Spectroscopic and crystallographic characterization of two cathinone derivatives : 1-(4-fluorophenyl)-2-(methylamino)pentan-1-one (4-FPD) hydrochloride and 1-(4-methylphenyl)-2-(ethylamino)pentan-1-one (4-MEAP) hydrochloride

Purpose In this study, we performed identification and physicochemical characterization of two cathinone derivatives, 4-FPD and 4-MEAP, found in market-available materials. Methods The compounds were characterized by electrospray ionization ion trap mass spectrometry (MS) in MS2 and MS3 modes, gas chromatography–MS, infrared, Raman and ultraviolet-visible spectroscopies, X-ray crystallography, differential scanning calorimetry and nuclear magnetic resonance spectroscopy. Results We could obtain detailed and comprehensive physicochemical characterization of 4-FPD and 4-MEAP—new cathinone derivatives available on the designer drugs market. Conclusions Dynamic growth in the number of psychoactive substances available on the designer drug markets makes it compulsory to obtain analytical data allowing unequivocal identification of these drugs in the fastest possible way. In this study we presented analytical data useful in quick identification of the investigated compounds

Spectroscopic and crystallographic characterization of a new cathinone derivative: 1‑phenyl‑2‑(butylamino)hexan‑1‑one hydrochloride (N‑butylhexedrone)

Purpose In this study, a new cathinone derivative, N-butylhexedrone, emerged on new psychoactive substances (NPS) market in Poland was described and characterized. Methods The compound was analyzed by gas chromatography—mass spectrometry, X-ray crystallography and infrared, Raman, ultraviolet-visible and nuclear magnetic resonance spectroscopic approaches. Results We confirmed the presence of the compound in the seized material and obtained detailed and comprehensive physicochemical characterization of N-butylhexedrone—new cathinone derivative available on the NPS market. Conclusions In this study, we presented chromatographic, spectroscopic and crystallographic characterization of a new cathinone derivative that emerged on the NPS market in 2019. The obtained analytical data should be useful for forensic and toxicological purposes in quick and reliable compound identification

Effect of Sb and MnO2-Doping on Phase Transitions, Crystal Structure, Thermal, Dielectric, Ferroelectric and Piezoelectric Properties of Na0.5K0.5NbO3 Ceramics

Lead-free ceramics of Na0.5K0.5Nb1-xSbxO3 (NKNS) and Na0.5K0.5Nb1-xSbxO3 + 0.5 mol%MnO2 (NKNS + 0.5 mol%MnO2) (0 < x < 0.06) ceramics were prepared by a conventional solid-state hot pressing method. The ceramics possess a single-phase perovskite structure with orthorhombic symmetry. Microstructural examination revealed that Mn doping of NKNS leads to improvement of densification. The cubic-tetragonal and tetragonal-orthorhombic phase transitions of NKNS shifted to higher and lower temperature, respectively after introduction of Mn ion. Besides, ferroelectric and piezoelectric properties were improved. The results were discussed in term of difference in both ionic size and electronegativity of Nb5+ and Sb5+ and improvement of densification after Mn ion doping

Electrical and magnetic characterization of ZnCr2-x V xSe4 spinel semiconductors

Single crystals of ZnCr2Se4 spinel doped with vanadium were prepared by chemical vapour transport. The chemical compositions of three crystals have been determined by X-ray diffraction. The structure refinement using the SHELXL-93 program system determine the cation distribution in the system as ZnCr2¡xVxSe4. For x values equal to 0.03, 0.1 and 0.13 the observed symmetry was cubic, space group Fd3m. Based on the structural data, influence of the V ions on the magnetic and electrical properties has been analyzed

Ferromagnetic order in single-crystalline (CdxAl y)[Cr2]Sez semiconductors

Measurements of the magnetic properties, the electrical conductivity and the Seebeck effect were performed on single crystals (CdxAly)[Cr2]Sez between 77 and 300 K. All samples have a ferromagnetic order with the Curie temperature of 130 K and the paramagnetic Curie–Weiss temperature of 155 K. Both these temperatures do not depend significantly on the Al substitution. The electrical conductivity of single crystals CdCr2Se4 doped with Al. was p-type and showed the change of log ¾ versus 1=T slope above 150 K. This fact is interpreted as being due to the onset of impurity conduction and structural defects

Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors

The present study examines a series of flavanone and chalcone derivatives substituted with electron-withdrawing groups (Cl or Br) and electron-donating groups (OH, CH3 and OCH3), namely, 7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one, C17H16O3, 2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C15H11ClO2, 8-bromo-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H13BrO2, (2E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, C16H14O3, and (2E)-1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, C15H12O3. It compares the two groups of derivatives with regard to their intermolecular interactions in the crystal lattice and lattice energy calculations, together with energy framework visualization and global reactivity descriptors (chemical hardness, chemical potential and electrophilicity index). It also discusses the relationships between different noncovalent interactions derived from Hirshfeld surface analysis, crystal lattice energy and global reactivity descriptors of the compounds

Spectroscopic characterization and crystal structures of two cathinone derivatives : N-ethyl-2-amino-1-phenylpropan-1-one (ethcathinone) hydrochloride and N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride

Comprehensive chemical characterization for two cathinone derivatives, N-ethyl-2-amino-1-phenylpropan-1-one (ethcathinone) hydrochloride and N-ethyl-2-amino-1-(4-chlorophenyl)-propan-1-one (4-chloroethcathinone, 4-CEC) hydrochloride, in material seized by drug enforcement agencies was performed by nuclear magnetic resonance (NMR) spectroscopy, infrared spectroscopy, gas chromatography–mass spectrometry in positive electron ionization mode, liquid chromatography–mass spectrometry in positive electrospray ionization mode and X-ray crystallography. The examined samples of these two compounds proved to be very pure for ethcathinone and mixed with very small quantities of other substances for 4-CEC by NMR spectroscopy and mass spectrometry. X-ray crystallographic studies confirmed the occurrence of both compounds as racemic mixtures. These spectroscopic and crystallographic data seem very useful for their identification. Especially for 4-CEC, this is the first description on its spectroscopic characterization in a scientific context to our knowledge