The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 A(-1) in sin theta;/lambda is obtained at 123 K. The optimization of the experiment for charge-density studies is discussed. The high precision of the data allowed the refinement of a multip...

The title compound, [Cd(CH(4)N(2)S)(2)(H(2)O)(4)][Cd(CH(4)N(2)S)(3)(H(2)O)(3)](SO(4))(2), contains two mol-ecules of each of the Cd complexes and four sulfate ions in the asymmetric unit: all the Cd atoms exhibit distorted octa-hedral geometries. The Cd-S and Cd-O bond lengths around the Cd atoms in the bis-(thio-urea) cations are in the ranges 2.580 (4)-2.599 (4) and 2.323 (8)-2.421 (9) Å, res...

The cation in the title salt, C(33)H(28)FN(3)OPS(+)·Cl(-), is highly twisted with the phospho-nium group occupying a position almost normal to the central hydroxyl-benzene ring [P-C-C-C tosrsion angle = -100.9 (3)°], and with the hydrazone substituent twisted out of the plane [C-C-C-N torsion angle = 13.1 (4)°]. The fluoro-benzene ring is twisted out of the plane of the adjacent thio-urea resid...

Abstract Deep eutectic solvents (DESs) have been considered as novel and economic alternatives to traditional lubricants because of their similar physicochemical performance. In this study, choline chloride (ChCl) DESs were successfully synthesized via hydrogen-bonding networks urea thiourea the hydrogen bond donors (HBDs). The as-synthesized ChCl-urea ChCl-thiourea had excellent thermal stabil...

Rheological shear forces in the blood trigger von Willebrand factor (VWF) unfolding which exposes the Y1605-M1606 scissile bond within the VWF A2 domain for cleavage by ADAMTS13. The VWF A2 domain contains 2 structural features that provide it with stability: a vicinal disulphide bond and a Ca(2+)-binding site (CBS). We investigated how these 2 structural features interplay to determine stabili...

In dynamic force spectroscopy, a (bio-)molecular complex is subjected to a steadily increasing force until the chemical bond breaks. Repeating the same experiment many times results in a broad distribution of rupture forces, whose quantitative interpretation represents a formidable theoretical challenge. In this study we address the situation that more than a single molecular bond is involved i...

Recently, it was shown that the spectral graph theory is exceptionally useful for understanding not only morphological structural differences in ion aggregates but also similarities between an ion network and a water H-bonding network in highly concentrated salt solutions. Here, we present spectral graph analysis results on osmolyte aggregates and water H-bonding network structures in aqueous r...

In the mononuclear title complex, [Ag(C5H12N2S)(C18H15P)3](CH3COO)·CH3OH, the Ag(I) ion is in a distorted tetra-hedral coordination geometry formed by three P atoms from three tri-phenyl-phosphane ligands and one S atom from an N,N'-di-ethyl-thio-urea ligand. In the crystal, the acetate anion is connected to the complex mol-ecule via a pair of N-H⋯O hydrogen bonds [graph-set motif R (2) 2(8)] a...