scholarly journals The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate

2020 ◽  
Vol 76 (2) ◽  
pp. 275-284 ◽  
Author(s):  
Hanane Abouhakim ◽  
Sten O. Nilsson Lill ◽  
Michael J. Quayle ◽  
Stefan T. Norberg ◽  
Ali Hassanpour ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Material Properties ◽  
Crystal Habit ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Pyridine Nitrogen ◽  
Structure Morphology ◽  
Pharmaceutical Processing ◽  
Magnesium Cation

The crystal structure of diaquabis(omeprazolate)magnesium dihydrate (DABOMD) in the solid state has been determined using single-crystal X-ray diffraction. Single crystals of DABOMD were obtained by slow crystallization in ethanol with water used as an antisolvent. The crystal structure shows a dihydrated salt comprising a magnesium cation coordinating two omeprazolate anions and two water molecules (W1) that are strongly bound to magnesium. In addition, two further water molecules (W2) are more weakly hydrogen-bonded to the pyridine nitrogen atom of each omeprazolate anion. The crystal structure was utilized to estimate key material properties for DABOMD, including crystal habit and mechanical properties, which are required for improved understanding and prediction of the behaviour of particles during pharmaceutical processing such as milling. The results from the material properties calculations indicate that DABOMD exhibits a hexagonal morphology and consists of a flat slip plane through the (100) face. It can be classed as a soft material based on elastic constant calculation and exhibits a two-dimensional hydrogen-bonding framework. Based on the crystal structure, habit and mechanical properties, it is anticipated that DABOMD will experience large disorder accompanied by plastic deformation during milling.

scholarly journals Synthesis and Complexation Properties of 2-Hydroxy-5-methoxyphenylphosphonic Acid (H3L1). Crystal Structure of the [Cu(H2L1)2(Н2О)2] Complex

2021 ◽  
Vol 91 (11) ◽  
pp. 2176-2186
Author(s):  
G. S. Tsebrikova ◽  
Yu. I. Rogacheva ◽  
I. S. Ivanova ◽  
A. B. Ilyukhin ◽  
V. P. Soloviev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Methoxy Group ◽  
Protonation Constants ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Stability ◽  
Intramolecular Hydrogen ◽  
Oxygen Atoms

Abstract 2-Hydroxy-5-methoxyphenylphosphonic acid (H3L1) and the complex [Cu(H2L1)2(H2O)2] were synthesized and characterized by IR spectroscopy, thermogravimetry, and X-ray diffraction analysis. The polyhedron of the copper atom is an axially elongated square bipyramid with oxygen atoms of phenolic and of monodeprotonated phosphonic groups at the base and oxygen atoms of water molecules at the vertices. The protonation constants of the H3L1 acid and the stability constants of its Cu2+ complexes in water were determined by potentiometric titration. The protonation constants of the acid in water are significantly influenced by the intramolecular hydrogen bond and the methoxy group. The H3L1 acid forms complexes CuL‒ and CuL24‒ with Cu2+ in water.

Crystal Structure of Calcium Picrate Pentahydrate: A New Eight-Coordinate Stereochemistry for [M(bidentate)2(unidentate)4]

1979 ◽  
Vol 32 (2) ◽  
pp. 301 ◽  
Author(s):  
V Diakiw ◽  
TW Hambley ◽  
DL Kepert ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Single Crystal ◽  
Title Compound ◽  
Lattice Site ◽  
The Other ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Triangular Face ◽  
X Ray

The crystal structure of the title compound, Ca(C6H2N307)2,5H2O, has been determined by single-crystal X-ray diffraction at 295(1) K and refined by least squares to a residual of 0.049 for 1513 'observed' reflections. Crystals are orthorhombic, Pmab, a 24.169(6), b l0.292(7), c 8.554(2) �, Z 4. The stereochemistry about the calcium has not been observed previously for the system [M(bidentate)2- (unidentate)4]; in the present structure, the calcium is coordinated by a pair of bidentate picrate ligands and the four water molecules in an array in which three of the water molecules occupy a triangular face of a square antiprism, the overall array having m symmetry. The remaining water molecule occupies a lattice site with no close interaction with the other species.

Synthesis, crystal structure, and vibrational spectra of the complex maleic acid•2H2O•18-crown-6

1990 ◽  
Vol 68 (12) ◽  
pp. 2183-2189 ◽  
Author(s):  
Pierre Audet ◽  
Rodrigue Savoie ◽  
Michel Simard
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Maleic Acid ◽  
Water Molecules ◽  
Infrared And Raman Spectra ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
X Ray ◽  
O 18 ◽  
Stoichiometric Complex

A stoichiometric complex of formula maleic acid•2H2O•18-crown-6 has been obtained from maleic acid and the macrocyclic polyether 18-crown-6. Crystals of this complex have been shown by X-ray diffraction crystallography to belong to the Cc space group of the monoclinic system. The acid molecules in the adduct are linked to each other through a water molecule, giving infinite [-acid-H2O-]n chains. They are also linked to the crown ether via water molecules. The infrared and Raman spectra of the complex are presented and compared to those of crystalline maleic acid. Keywords: maleic acid/18-crown-6, structure, X-ray, spectra.

The crystal-structure determination and redefinition of eztlite, Pb22+ Fe33+(Te4+O3)3(SO4)O2Cl

2018 ◽  
Vol 82 (6) ◽  
pp. 1355-1367 ◽  
Author(s):  
Owen P. Missen ◽  
Stuart J. Mills ◽  
John Spratt ◽  
Mark D. Welch ◽  
William D. Birch ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mixed Valence ◽  
Lone Pair ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
International Mineralogical Association ◽  
Bond Valence Analysis

ABSTRACTThe crystal structure of eztlite has been determined using single-crystal synchrotron X-ray diffraction and supported using electron microprobe analysis and powder diffraction. Eztlite, a secondary tellurium mineral from the Moctezuma mine, Mexico, is monoclinic, space group Cm, with a = 11.466(2) Å, b = 19.775(4) Å, c = 10.497(2) Å, β = 102.62(3)° and V = 2322.6(9) Å3. The chemical formula of eztlite has been revised to ${\rm Pb}_{\rm 2}^{2 +} {\rm Fe}_3^{3 +} $(Te4+O3)3(SO4)O2Cl from that stated previously as ${\rm Fe}_6^{3 +} {\rm Pb}_{\rm 2}^{2 +} $(Te4+O3)3(Te6+O6)(OH)10·nH2O. This change has been accepted by the Commission on New Minerals, Nomenclature and Classification of the International Mineralogical Association, Proposal 18-A. Eztlite was reported originally to be a mixed-valence Te oxysalt; however the crystal structure, bond-valence analysis and charge balance considerations clearly show that all Te is tetravalent. Eztlite contains a unique combination of elements and is only the second Te oxysalt to contain both sulfate and chloride. The crystal structure of eztlite contains mitridatite-like layers, with a repeating triangular nonameric [${\rm Fe}_9^{3 +} $O36]45– arrangement formed by nine edge-sharing Fe3+O6 octahedra, decorated by four trigonal pyramidal Te4+O3 groups, compared to PO4 or AsO4 tetrahedra in mitridatite-type minerals. In eztlite, all four tellurite groups associated with one nonamer are orientated with the lone pair of the Te atoms pointing in the same direction, whereas in mitridatite the central tetrahedron is orientated in the opposite direction to the others. In mitridatite-type structures, interlayer connections are formed exclusively via Ca2+ and water molecules, whereas the eztlite interlayer contains Pb2+, sulfate tetrahedra and Cl–. Interlayer connectivity in eztlite is achieved primarily by connections via the long bonds of Pbφ8 and Pbφ9 groups to sulfate tetrahedra and to Cl–. Secondary connectivity is via Te–O and Te–Cl bonds.

Structure and Magnetic Properties of Co-Substituted Strontium Hexaferrite

2014 ◽  
Vol 979 ◽  
pp. 200-203 ◽  
Author(s):  
Pannipa Chaya ◽  
Tula Jutarosaga ◽  
Wandee Onreabroy
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Coercive Force ◽  
Crystallite Size ◽  
Strontium Hexaferrite ◽  
X Ray Diffraction ◽  
Ceramic Method ◽  
Lattice Constants ◽  
Structure Morphology ◽  
Soft Ferrite

The strontium hexaferrite (SrFe12O19) and Co-substituted strontium hexaferrite (SrCoFe11O19) were prepared by ceramic method. The milled mixture of Fe2O3, SrCO3 and CoO powders were calcined at 1100°C and pellets sintered at 1300°C in air. The crystal structure, morphology and magnetic properties of samples have been investigated by X-ray diffraction (XRD), scanning electron microscope (SEM) and vibrating sample magnetometer (VSM), respectively. The crystal structure of SrFe12O19 was hexaferrite with the crystallite size and the lattice constants a and c of 59.6 nm, 5.8 Å, and 23.0 Å, respectively. Also, the crystal structure of SrCoFe11O19 was hexaferrite with the crystallite size and the lattice constants a and c of 63.7 nm, 5.9 Å and 23.0 Å, respectively. The morphology of obtained samples changed from hexagonal rods to discs shape and grain sizes increased with the increase of doped Co in SrFe12O19. SrFe12O19 with the coercive force (Hc) of 2,133 Oe was classified as hard ferrite magnetic. While, Co-substituted strontium hexaferrite (SrCoFe11O19) was soft ferrite magnetic with coercive force of 64 Oe. Results indicated that magnetic properties of samples such as hard ferrite magnetic and soft ferrite magnetic showed great dependence on the cobalt additive in strontium.

Crystal structure and photophysical properties of a novel polyoxomolybdate porphyrin

2020 ◽  
Vol 76 (12) ◽  
pp. 1062-1067
Author(s):  
Wen-Tong Chen
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Reaction ◽  
Photophysical Properties ◽  
Three Dimensional ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Covalent Bonds ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral ◽  
Counter Cation

A novel polyoxomolybdate with a diprotonated porphyrin as counter-cation, namely, 5,10,15,20-tetrakis(4-carboxyphenyl)-21H,22H,23H,24H-porphine(2+) hexamolybdate(VI) pentahydrate, (C48H32N4O8)[Mo6O19]·5H2O or (H2TCPP)[Mo6O19]·5H2O, I, was prepared via the hydrothermal reaction of MoCl5, 5,10,15,20-tetrakis(4-carboxyphenyl)-21H,23H-porphine (TCPP) and distilled water. The crystal structure of hydrated polyoxometalate (POM) salt I was characterized by single-crystal X-ray diffraction. The compound is characterized by an isolated (zero-dimensional, 0D) structure, because it cannot extend via covalent bonds. The structure contains one [Mo6O19]2− anion, one (H2TCPP)2+ cation and five lattice water molecules. Each of the Mo6+ ions is six-coordinated and displays a distorted octahedral motif. The (H2TCPP)2+ cation displays a distorted saddle motif. A three-dimensional (3D) supramolecular framework is formed via hydrogen-bonding interactions. The compound shows a red photoluminescence emission.

Hexa-Alkoxytriphenylenes As Hole Transporting Materials Inc Stable Oleds Using ALQ3 As Emitting Layer

1999 ◽  
Vol 598 ◽  
Author(s):  
Markus Emerich ◽  
S. Tasch ◽  
R. Resel ◽  
G. Leising ◽  
R. Freudenmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hole Transport ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Morphology ◽  
Hole Transporting ◽  
Hole Transporting Materials

ABSTRACTDevices consisting of hexa-alkoxythriphenylene derivatives as hole transport materials and 8-hydroxyquinoline aluminium (Alq3) as emitting layer with ITO as anode and magnesium as cathode are presented. Moreover X-ray diffraction studies of evaporated triphenylene films were performed leading to a better understanding of crystal structure, morphology and the alignment of the triphenylene molecules on the surface of the substrate.

scholarly journals Crystal structure of the DNA sequence d(CGTGAATTCACG)2with DAPI

2017 ◽  
Vol 73 (9) ◽  
pp. 500-504 ◽  
Author(s):  
Hristina I. Sbirkova-Dimitrova ◽  
Boris Shivachev
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Minor Groove ◽  
Van Der Waals Interactions ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Base Pairs ◽  
X Ray ◽  
Dna Molecule ◽  
Dna Fragment

The structure of 4′,6-diamidine-2-phenylindole (DAPI) bound to the synthetic B-DNA oligonucleotide d(CGTGAATTCACG) has been solved in space groupP212121by single-crystal X-ray diffraction at a resolution of 2.2 Å. The structure is nearly isomorphous to that of the previously reported crystal structure of the oligonucleotide d(CGTGAATTCACG) alone. The adjustments in crystal packing between the native DNA molecule and the DNA–DAPI complex are described. DAPI lies in the narrow minor groove near the centre of the B-DNA fragment, positioned over the A–T base pairs. It is bound to the DNA by hydrogen-bonding and van der Waals interactions. Comparison of the two structures (with and without ligand) shows that DAPI inserts into the minor groove, displacing the ordered spine waters. Indeed, as DAPI is hydrophobic it confers this behaviour on the DNA and thus restricts the presence of water molecules.

Effect of Ni Coated SiC on Mechanical Properties of SiC/Fe Composites

2014 ◽  
Vol 602-603 ◽  
pp. 578-581
Author(s):  
Bin Bin Wang ◽  
Bing Bing Fan ◽  
Wen Li ◽  
Chen Yang Wang ◽  
Bing Sun ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Bending Strength ◽  
Chemical Deposition ◽  
X Ray Diffraction ◽  
Composite Powders ◽  
Structure Morphology ◽  
Chemical Deposition Method ◽  
Shell Composite ◽  
Electronic Microscope

A facile onestep in situ chemical deposition method was introduced to synthesize Ni coated SiC composite powders, which used NiCl2·6H2O as nickel source and N2H4·H2O as reductant, respectively. SiC(Ni)/Fe composites were prepared by current-vacuum hot-pressed sintering at 850°C, 40MPa for 30min. Scanning electronic microscope (SEM) and X-ray diffraction (XRD) were used to characterize the structure, morphology and composition of the prepared Ni/SiC core/shell composite powders. It is found that the Ni coated SiC is favorable to improve the dispersion and compatibility of SiC(Ni)/ Fe composites. By a series of contrast experiments, it is shown that the sintering sample with 5wt% of SiC(Ni) has the best mechanical properties. The relative density, Vickers hardness and bending strength is 91.67%, 4.72GPa and 508MPa, respectively.

scholarly journals Effects of removal of extractives on the chemical composition and mechanical properties of wood

BioResources ◽  
2020 ◽  
Vol 15 (4) ◽  
pp. 8631-8647
Author(s):  
Dongliang Zhao ◽  
Haibiao Yu ◽  
Xiuchun Bao ◽  
Jinwei Liu ◽  
Haoqiang Yuan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Great Influence ◽  
Wood Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Extraction Treatment ◽  
Adsorption Of N2

Poplar and pine wood were extracted with water, 1% NaOH (wt%) solution, and benzene:ethanol solution (V1 : V2, 2 : 1) to investigate the governing factors and mechanism by which extractives affect wood structure and mechanical properties. The structure, pore distribution, crystal structure, and mechanical properties of samples were analyzed by Fourier transform infrared spectroscopy (FTIR), adsorption of N2 gas, X-ray diffraction (XRD), and mechanical testing, respectively. The results demonstrated that cellulose, hemicellulose, and lignin were degraded to some extent in the course of the dissolution of the extractives. This degradation had a great influence on the structure and quantity of pores. The extraction treatment did not change the crystallization type of the wood, but it increased the crystallinity of the wood, and the length and width of the crystallization area changed. In addition, the mechanical properties of wood were changed when the content of the extractives was reduced.

Sign in / Sign up

Export Citation Format

Share Document