X-ray diffraction and 13C solid-state NMR studies of the solvate of tetra(C-undecyl)calix[4]resorcinarene with dimethylacetamideElectronic supplementary information (ESI) available: Positional parameters, bond lengths and angles, and atomic displacement parameters of CAV11/DMA, and crystallographic data in .cif format (CCDC reference number 170110). See http://www.rsc.org/suppdata/cp/b1/b107416b/

2002 ◽  
Vol 4 (11) ◽  
pp. 2387-2391 ◽  
Author(s):  
Rafal Kuzmicz ◽  
Lukasz Dobrzycki ◽  
Krzysztof Wozniak ◽  
Francesca Benevelli ◽  
Jacek Klinowski ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Atomic Displacement ◽  
Supplementary Information ◽  
X Ray Diffraction ◽  
Nmr Studies ◽  
X Ray ◽  
Bond Lengths ◽  
Reference Number ◽  
Atomic Displacement Parameters

X-ray Diffraction and13C Solid-State NMR Studies of the Dimethylformamide Solvate of Tetra(C-undecyl)calix[4]resorcinarene

2000 ◽  
Vol 104 (9) ◽  
pp. 1921-1926 ◽  
Author(s):  
Marek Pietraszkiewicz ◽  
Oksana Pietraszkiewicz ◽  
Waclaw Kolodziejski ◽  
Krzysztof Wozniak ◽  
Neil Feeder ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
Nmr Studies ◽  
X Ray

scholarly journals Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li6La3ZrTaO12: an in situ temperature-dependence investigation (2.5 ≤ T ≤ 873 K)

2021 ◽  
Vol 77 (1) ◽  
pp. 123-130
Author(s):  
Günther J. Redhammer ◽  
Martin Meven ◽  
Steffen Ganschow ◽  
Gerold Tippelt ◽  
Daniel Rettenwander
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Czochralski Method ◽  
Atomic Displacement ◽  
X Ray Diffraction ◽  
Solid State Electrolyte ◽  
Cubic Symmetry ◽  
X Ray ◽  
Site Occupation ◽  
Atomic Displacement Parameters

Large single crystals of garnet-type Li6La3ZrTaO12 (LLZTO) were grown by the Czochralski method and analysed using neutron diffraction between 2.5 and 873 K in order to fully characterize the Li atom distribution, and possible Li ion mobility in this class of potential candidates for solid-state electrolyte battery material. LLZTO retains its cubic symmetry (space group Ia 3 d) over the complete temperature range. When compared to other sites, the octahedral sites behave as the most rigid unit and show the smallest increase in atomic displacement parameters and bond length. The La and Li sites show similar thermal expansion in their bond lengths with temperature, and the anisotropic and equivalent atomic displacement parameters exhibit a distinctly larger increase at temperatures above 400 K. Detailed inspection of nuclear densities at the Li1 site reveal a small but significant displacement from the 24d position to the typical 96h position, which cannot, however, be resolved from the single-crystal X-ray diffraction data. The site occupation of LiI ions on Li1 and Li2 sites remains constant, so there is no change in site occupation with temperature.

Tetra(alkynyl)silanes, a 3,6-Disila-triyne, a 3,6,9-Trisila-tetrayne, a 1,3,4,6-Tetrasiladiyne, and Bis(trimethylstannyl)ethyne. Molecular Structures and Solid-state NMR Studies

2010 ◽  
Vol 65 (2) ◽  
pp. 119-127 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Ezzat Khan ◽  
Amin Badshah ◽  
Elias Molla ◽  
Peter Thoma ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Mas Nmr ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Nmr Studies ◽  
X Ray ◽  
Solution State ◽  
Nmr Data

The molecular structures of three alkynylsilanes, tetrakis(ethynyl-p-tolyl)silane, 3,3,6,6,-tetramethyl- 3,6-disila-triyne, 3,3,6,6,9,9,-hexamethyl-3,6,9-trisila-tetrayne, and of bis(trimethylstannyl)- ethyne have been determined by X-ray diffraction. The same alkynylsilanes, and in addition 1,2- bis(trimethylsilylethynyl)-1,1,2,2-tetramethyldisliane, were studied by solid-state 13C and 29Si MAS NMR spectroscopy. The results of these measurements were compared with crystallographic evidence and also with relevant solution-state NMR data.

X-ray Diffraction and Solid-State NMR Studies of a Germanium Binuclear Complex

2006 ◽  
Vol 12 (2) ◽  
pp. 363-375 ◽  
Author(s):  
Luís Mafra ◽  
Filipe A. Almeida Paz ◽  
Fa-Nian Shi ◽  
João Rocha ◽  
Tito Trindade ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Binuclear Complex ◽  
X Ray Diffraction ◽  
Nmr Studies ◽  
X Ray

Intramolecular hydrogen bonding in N-salicylideneanilines. X-ray diffraction and solid-state NMR studies

1995 ◽  
Vol 91 (1) ◽  
pp. 77 ◽  
Author(s):  
Krzysztof Wozniak ◽  
Heyong He ◽  
Jacek Klinowski ◽  
William Jones ◽  
Teresa Dziembowska ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Solid State Nmr ◽  
Intramolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
Nmr Studies ◽  
X Ray ◽  
Intramolecular Hydrogen

Structural investigations of three triazines: solution-state NMR studies of internal rotation and structural information from solid-state NMR, plus a full structure determination from powder x-ray diffraction in one case

2003 ◽  
Vol 41 (5) ◽  
pp. 324-336 ◽  
Author(s):  
Helen E. Birkett ◽  
Julian C. Cherryman ◽  
A. Margaret Chippendale ◽  
John S. O. Evans ◽  
Robin K. Harris ◽  
...  
Keyword(s):  
Solid State ◽  
Internal Rotation ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Structural Information ◽  
X Ray Diffraction ◽  
Nmr Studies ◽  
Structural Investigations ◽  
X Ray ◽  
Full Structure

New Copper Compounds with Antiplatelet Aggregation Activity

2019 ◽  
Vol 15 (8) ◽  
pp. 850-862
Author(s):  
Mirthala Flores-García ◽  
Juan Manuel Fernández-G. ◽  
Cristina Busqueta-Griera ◽  
Elizabeth Gómez ◽  
Simón Hernández-Ortega ◽  
...  
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Thrombotic Event ◽  
X Ray Diffraction ◽  
Nmr Studies ◽  
Schiff Base Ligands ◽  
X Ray ◽  
Antiplatelet Aggregation ◽  
Aggregation Activity ◽  
L1 And L2

Background: Ischemic heart disease, cerebrovascular accident, and venous thromboembolism have the presence of a thrombotic event in common and represent the most common causes of death within the population. Objective: Since Schiff base copper(II) complexes are able to interact with polyphosphates (PolyP), a procoagulant and potentially prothrombotic platelet agent, we investigated the antiplatelet aggregating properties of two novel tridentate Schiff base ligands and their corresponding copper( II) complexes. Methods: The Schiff base ligands (L1) and (L2), as well as their corresponding copper(II) complexes (C1) and (C2), were synthesized and characterized by chemical analysis, X-ray diffraction, mass spectrometry, and UV-Visible, IR and far IR spectroscopy. In addition, EPR studies were carried out for (C1) and (C2), while (L1) and (L2) were further analyzed by 1H and 13C NMR. Tests for antiplatelet aggregation activities of all of the four compounds were conducted. Results: X-ray diffraction studies show that (L1) and (L2) exist in the enol-imine tautomeric form with a strong intramolecular hydrogen bond. NMR studies show that both ligands are found as enol-imine tautomers in CDCl3 solution. In the solid state, the geometry around the copper(II) ion in both (C1) and (C2) is square planar. EPR spectra suggest that the geometry of the complexes is similar to that observed in the solid state by X-ray crystallography. Compound (C2) exhibited the strongest antiplatelet aggregation activity. Conclusion: Schiff base copper(II) complexes, which are attracting increasing interest, could represent a new approach to treat thrombosis by blocking the activity of PolyP with a potential anticoagulant activity and, most importantly, demonstrating no adverse bleeding events.

scholarly journals Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

Minerals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 272
Author(s):  
Seungyeol Lee ◽  
Huifang Xu ◽  
Hongwu Xu ◽  
Joerg Neuefeind
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Single Crystal ◽  
Pair Distribution Function ◽  
Atomic Displacement ◽  
Single Crystal Xrd ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Pair ◽  
Atomic Displacement Parameters

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

Characterization of some mesogenic alkyl 1-thioglycosides

2002 ◽  
Vol 80 (8) ◽  
pp. 1162-1165 ◽  
Author(s):  
B Henrissat ◽  
G K Hamer ◽  
M G Taylor ◽  
R H Marchessault
Keyword(s):  
Phase Transition ◽  
Liquid Crystal ◽  
Solid State ◽  
Solid State Nmr ◽  
Liquid Crystalline ◽  
Liquid Crystal Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Liquid Crystalline Phases

A series of dodecyl 1-thio-β-D-glycosides has been synthesized and characterized (DSC, NMR, CP MAS, X-ray diffraction) as possible new marking materials with liquid-crystalline properties. These compounds undergo solid to liquid crystal phase transitions at various temperatures, which depend on the nature of the carbohydrate part of the structure. Their liquid-crystalline phases show extreme shear thinning behaviour.Key words: liquid crystal, powder X-ray diffraction, phase transition, thioglycoside, solid-state NMR, marking material

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