The dimer-tetramer equilibrium constants of human oxyhemoglobin (4K2) and deoxyhemoglobin (0K2) have been determined at 21.5 degrees C as a function of pH and chloride concentration. In buffers containing 0.1 M NaCl, 1 mM EDTA, the apparent numbers of protons released upon assembly of dimers into tetramers were determined from the pH dependencies of 4K2 and 0K2. At pH 7.4, the assembly of unlig...

The title compound, C18H21BF2N2, is a lipophilic dye based on a BODIPY fluoro-phore backbone, which was developed for microscopic imaging of lipid droplets; the mol-ecule has a planar BODIPY core [dihedral angle between the pyrrole rings = 2.3 (3)°] and two tetra-methyl-ene substituents at the 2,3- and 5,6-positions in a half-chair conformation. One of the tetra-methyl-ene substituents is disor...

The title compound, C10H13Cl2FN2O2S2 {systematic name: N-[(di-chloro-fluoro-methyl)-sulfanyl]-N',N'-dimethyl-N-p-tolyl-sulfamide}, is a well known fungicide. The dihedral angle between the mean plane of the di-methyl-amino group and that of the benzene ring is 32.3 (3)°. One Cl atom and one F atom of the di-chloro-fluoro-methyl-thio group are disordered over two sets of sites with an occupancy ...

We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([C(n)mim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electrostatic potential surface (ESP) of the ion pair dimers. The Lennard-Jones parameters of the hydrogen atoms on the imidazolium ring were adj...

24 Aluminum coagulants are widely used in water treatment plants to remove turbidity and 25 dissolved substances. However, because high aluminum concentrations in treated water are 26 associated with increased turbidity and because aluminum exerts undeniable human health 27 effects, its concentration should be controlled in water treatment plants, especially in plants 28 that use aluminum coagu...

In the title salt, C(15)H(17)N(4)O(4)S(2) (+)·Cl(-), the chloride anion is disordered over two positions with occupancies of 0.776 (6) and 0.224 (6). The cation adopts an L shape and the dihedral angle between the benzene rings is 82.5 (3)°. In the crystal, inversion dimers of cations linked by pairs of N-H⋯N hydrogen bonds occur, with the bond arising from the protonated N atom. The cationic d...