Does Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease
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Perovskites La1−xCaxAlyFe1−yO3−δ (x, y = 0 to 1) were prepared by high-temperature solid-state synthesis based on mixtures of oxides produced by colloidal milling. The XRD analysis showed that perovskites La0.5Ca0.5AlyFe1−yO3−δ with a high Fe content (1−y ...
Reaction of the dimer [(η5-C5Me5)RhCl(μ2-Cl)]2 with 2 or 4 equiv of the water-soluble phosphine 1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane (pta) affords [Rh(η5-C5Me< ...
Abstract: The connection of lipophilic gallic acid derivatives at the 5,5¢- or 6,6¢-positions of the rigid 2,6-bis(1-ethyl-benzimidazol-2-yl)pyridine core provides two pro-mesogenic tridentate ligands L10 and L12, whose molecular shapes, anisometries, and ...
The investigation of H-1-H-1 spin-diffusion build-up curves using a rate matrix analysis approach shows that high-resolution magic angle spinning NMR of protons, applied to powdered organic compounds, provides a method to probe crystalline arrangements. Th ...
Polarized and unpolarized neutron-diffraction studies have been carried out on single crystals of the coupled spin tetrahedra systems Cu2Te2O5X2 (X=Cl, Br). A model of the magnetic structure associated with the propagation vectors k(') (Cl) approximate to ...
The ligand N,N'-bis[6-carboxy-2-pyridylmethyl]ethylenediamine-N,N'-diacetic acid (H4bpeda) was synthesized using an improved procedure which requires a reduced no. of steps and leads to a higher yield with respect to the published procedure. It was obtaine ...
4-benzoylpyridine thiosemicarbazone (H(4)Bz(4)DH) and N(4')-phenyl-4-benzoylpyridine thiosemicarbazone (H4Bz4Ph) were obtained and fully characterized by infrared, UV and NMR spectroscopies. The assignment of the NMR signals was made by using DEPT135 and t ...
The molecular forms of LiF, LiFHF and Na2SiF6 have been stabilized using trinuclear metallamacrocyclic complexes of (cymene)Ru-II, (Cp*)Rh-III and (Cp*)Ir-III as specific receptors. The host-guest complexes were characterized by NMR spectroscopy and single ...
The aminophosphine C6H4(o-CN)NHPPh2, 1, containing an electron-withdrawing nitrile group, was prepared from the lithiation of 2-aminobenzonitrile followed by addition of Ph2PCl. Lithiation of 1 using (BuLi)-Bu-n affords the anion [Ph2PN(Li)C6H4(o-CN)(thf)] ...
In order to perform a molecular dynamics (MD) simulation of the incommensurate crystalline structure hexamethylenetetramine suberate (C6H12N4)(HOOC-(CH2)(6)-COOH), we present in a first step the separate simulations of the crystalline structure of each of ...
