Methylisothiazolinone (MIT) is widely used as a biocide in numerous personal care products, glass-cleaning liquids, paints, and industrial applications. MIT and related isothiazolinones have attracted much attention for their allergenic properties su...
Ferrocenyl-functionalized thioketones have recently been recognized as useful building blocks for sulfur-containing compounds with potential applications in materials chemistry. This work is devoted to a single representative of such thioketones, nam...
Ubiquitous carbonic acid, H2CO3, a key molecule in biochemistry, geochemistry, and also extraterrestrial chemistry, is known from a plethora of physicochemical studies. Its crystal structure has now been determined from neutron-diffraction data on a...
Rules that control the arrangement of chemical species within crystalline arrays of different symmetry and structural complexity are of fundamental importance in geoscience, material science, physics, and chemistry. Here, the volume of crystal phases...
The ternary chloride Na3MoCl6 is obtained as red crystals from a disproportionation reaction of molybdenum dichloride, {Mo6}Cl12, in an acidic NaCl/AlCl3 melt at 350 °C. The crystal structure (trigonal, P-31c, a = 687.1(1), c = 1225.3(2) pm, Z = 2, V...
The crystal structure of Pb10(PO4)6O, the proposed matrix for the potential room-temperature superconductor LK-99, Pb10−xCux(PO4)6O (x = 0.9–1.0), has been reinvestigated via single-crystal X-ray diffraction using crystals prepared by Mer...
Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods o...
The synthesis and characterization of a new aluminophosphate, Na2Al2O(PO4)2·0.12H2O obtained as single crystals, is reported. Centrosymmetric tetramers built from AlO5 polyhedra sharing edges and vertices, represent the distinguished feature o...
Using the homovalent cation substitution strategy, a new sulfate, Cs2Ca3(SO4)4, was successfully prepared using the spontaneous crystallization technique. A single-crystal structure measurement suggested that it crystallizes in space group P21/c, wit...
In this article, we report the crystallization of struvite in sodium metasilicate gel by single diffusion gel growth technique. The obtained crystals have a very rich morphology displaying 18 faces. In this study, the habit and morphology of the obta...
The interpretation of the short-range static and/or dynamic disorder in a crystal structure from X-ray data is often a rather complex problem. Recently, we synthesized and characterized three co-crystalline complexes between fluorene, showing C2v sym...
Nandrolone (Estr-4-en-17β-ol-3-one) is a derivative of testosterone and a naturally occurring anabolic–androgenic agent which belongs to the steroid group. Crystal structures of four short, medium and long esterified forms of nandrolone, i...
Searching for new nonlinear optical (NLO) crystals to be used in the infrared (IR) region is still a challenge. This paper presents the synthesis, crystal structure and properties of a new halide, RbHgI3. Its non-centrosymmetric single crystal can be...
A series of syringaldehyde imines with para-substituted anilines have been synthesized in a good yield, and their crystal structures have been analyzed. The orientation of the syringaldehyde hydroxyl group plays in important role in the intermolecula...
Crystal molecular structure of 3-(anthracen-2′-yl)-ortho-carborane was determined by single crystal X-ray diffraction study at 100 K. The asymmetric cell unit contains two enantiomeric pairs of molecules, in one of which the intramolecular dihy...
Recently discovered bismuthides with the BaAu2Sb2 structure type demonstrate interesting properties and electronic structures. Here, we report successful crystal growth, crystal structure, band structure calculations, and DOS for BaAg1.8Bi2 and BaAu1...
New single crystals, based on 2-methylbenzimidazole (MBI), of MBI-phosphite (C16H24N4O7P2), MBI-phosphate-1 (C16H24N4O9P2), and MBI-phosphate-2 (C8H16N2O9P2) were obtained by slow evaporation method from a mixture of alcohol solution of MBI crystals...
Quantum fluctuations inherent in electronic systems positioned close to magnetic instabilities can lead to novel collective phenomena. One such material, β-Ti6Sn5, sits close to ferromagnetic (FM) instability and can be pushed to an itinerant FM...
The crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal...
Two new hydrazone compounds, 4-formylimidazole-4-hydroxybenzhydrazone dihydrate (1) and 2-nitrobenzaldehyde-2-furan formylhydrazone (2), were synthesized via the classical synthesis method. Their structure was determined via elemental analysis and X-...
N-(3-nitrophenyl)cinnamamide 1 with formula C15H12N2O3 was synthesized, and its crystal structure was determined by single-crystal X-ray diffraction analysis. Compound 1 crystallizes in the monoclinic space group P21/n with unit cell dimensions: a =...
Nitrogen-rich heterocyclic compounds are important heterocyclic substances with extensive future applications for energetic materials due to their outstanding density and excellent physicochemical properties. However, the weak intermolecular interact...
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predicting specific systems, which h...
Sodium sebacate salts have several industrial applications as additives, lubricants, and a metal self-healing promoter in general industry, and some derivatives also have wide applications in cosmetics and pharmaceutical fields. Calcium sebacate form...
This paper introduces an effective Selective Harmonic Elimination (SHE) modulation technique in a five, seven, and nine-level cascaded H-bridge (CHB) multilevel inverter (MLI). Minimization of the harmonics and device counts is the basis for the ongo...
1:1 salt of Disopyramide (DPA) with Terephthalic acid (TA) was obtained by the slow solvent evaporation and the slurry crystallization methods. X-ray single crystal diffraction of DPA:TA confirmed the formation of salt by the transfer of an acidic pr...
Venetoclax is an orally bioavailable, B-cell lymphoma-2 selective inhibitor used for the treatment of chronic lymphocytic leukemia, small lymphocytic lymphoma, and acute myeloid leukemia. Venetoclax’s crystal structure was until now determined only w...
When it comes to crystal structure determination, computational approaches such as Crystal Structure Prediction (CSP) have gained more and more attention since they offer some insight on how atoms and molecules are packed in the solid state, starting...
The crystal structure of manganotychite has been refined using the holotype specimen from the Alluaiv Mountain, Lovozero massif, Kola peninsula, Russia. The mineral is cubic, Fd3¯, a = 14.0015(3) Å, V = 2744.88(18) Å3, Z = 8, R1 = 0....
This study focuses on the evaluation of the crystal structure perfection in the single crystal made of CMSX-4 nickel superalloy and its effect on creep resistance. Single crystal castings were manufactured by directional solidification process at the...
A new hydrated benzimidazolium salt containing spiro structure was obtained when benzimidazole is added to ethyl alcohol of 1,5-dioxaspiro[5.5]undecane-2,4-dione and trimethoxymethane. The title compound (C19H21O8) (C7H7N2) (0.5H2O) was characterized...
The crystal structure of quintinite, Mg4Al2(OH)12(CO3)·3H2O, from the Jacupiranga alkaline complex (Cajati, São Paulo, Brazil), was refined for two samples (91002 and C7029) using single-crystal X-ray diffraction data. The mineral cryst...
Phosphate crystals attract much attention on account of their rich crystal structures and excellent physical and chemical properties. Herein, Rb3Ti3P5O20 single crystals were grown by the high temperature solution method using Rb2CO3 and NH4H2PO4 as...
The pentacadmium bis(vanadate(V)) tetrahydroxide Cd5(VO4)2(OH)4 was synthesized under hydrothermal conditions, and its crystal structure was determined with single-crystal X-ray diffraction. The investigated compound is the second known compound next...
The single crystal structure of bis(2,4,6-trimethylphenyl)phosphine oxide has been determined. All interatomic distances and angles can be considered normal. The aryl substituents adopt an intermediate configuration when compared to both sterically u...
Crystal Property Prediction (CPP) and Crystal Structure Prediction (CSP) play an important role in accelerating the design and discovery of advanced materials across various scientific disciplines. Traditional computational approaches to CSP/CPP ofte...
Crystals of a new ternary compound in the Ca-In-As family, Ca3InAs3, have been successfully synthesized via flux growth techniques. This is only the third known compound between the respective elements. As elucidated by single-crystal X-ray diffracti...
A novel cocrystal of the potent H2 receptor antagonist famotidine (FMT) was synthesized with malonic acid (MAL) to enhance its solubility. The cocrystal structure was characterized by X-ray single crystal diffraction, and the asymmetry unit contains...
Aspartate semialdehyde dehydrogenase (ASADH) catalyzes the biosynthesis of several essential amino acids, including lysine, methionine, and threonine, and bacterial cell components. Thus, ASADH is a crucial target for developing new antimicrobial age...
Heusler alloys, which were unintentionally discovered at the start of the 20th century, have become intriguing materials for many extraordinary functional applications in the 21st century, including smart devices, spintronics, magnetic refrigeration...
Background: Targeting the CD47/SIRPα signaling pathway represents a novel approach to enhance anti-tumor immunity. However, the crystal structure of the CD47/SIRPα has not been fully studied. This study aims to analyze the structure inter...
Crystal Structure Algorithm (CryStAl) is a new meta-heuristic algorithm, and it has been studied by many scholars because of its wide adaptability and the fact that there is no need to set parameters in advance. An improved crystal structure algorith...
Single crystals of quaternary adamantine-type Cu☐GaGeS4 were grown using the chemical vapor transport technique, with iodine as the transport agent. Dark red transparent crystals were grown in a temperature gradient of ΔT = 900–750...
Isotactic polybutene (iPB) has a wide application in the water pipe field. However, the most valuable form I, needs 7 days to complete the transformation. In this study, the attapulgite (ATP), which produces lattice matching of the iPB form I, was se...
Tennantite (Cu12As4S13) and enargite (Cu3AsS4) are two important minerals that simultaneously contain copper and arsenic. Detailed studies of their structure and properties are crucial for understanding their oxidation, flotation, and leaching. This...
This study investigates the crystal chemistry of monazite (APO4, where A = Lanthanides = Ln, as well as Y, Th, U, Ca, and Pb) based on four samples from different localities using single-crystal X-ray diffraction and electron-probe microanalysis. The...
Deep learning consists of deep convolutional layers and an unsupervised feature selection phase. The feature selection of deep learning on a large size dataset can be employed in correlated prediction models with small size datasets. This methodology...
Single crystals of Sn6O4(OH)4 have been grown over a period of more than a decade in hermetically sealed flasks of various triorganotin(IV)-trihydrides in toluene/N,N-dimethylformamide and those of Pb6O4(OH)4 on a petri dish within some days from the...
Aeromonas exotoxin A (AE) is a bacterial virulence factor recently discovered in a clinical case of necrotising fasciitis caused by the flesh-eating Aeromonas hydrophila. Here, database mining shows that AE is present in the genome of several emergin...
A natural barioferrite, BaFe3+12O19, from a larnite–schorlomite–gehlenite vein of paralava within gehlenite hornfels of the Hatrurim Complex at Har Parsa, Negev Desert, Israel, was investigated by Raman spectroscopy, electron probe microa...
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