Structural relaxations, molecular-dynamics simulations, and lattice-dynamics calculations were performed to study the phase transitions in Rb2ZnCl4, using intermolecular and intramolecular potentials generated from ab initio quantum-chemistry calculations for the whole molecular ion ZnCl4. Compared with an earlier treatment of the system by a polarizable-ion model, the present approach emphasiz...

Crystals of xonotlite from Heguri, Chiba Prefecture, Japan, which exhibit relatively sharp k odd reflections have been found to be a triclinic variant having dimensions; a 8.712(2)'\, b 7.363(2)'\, c 14.023(4)'\, a=89.99(2)" (3= 90.36(2) °,7=102.18(2) 0, and space group Al; Z=2CCa6Si60,7(OH)2]' The average structure which was determined using only even order reflections in k is similar to the r...

The structure of 1-methyl-2-(prop-2-en-1-ylsulfan-yl)-1H-imidazol-3-ium bromide, C7H11N2S(+)·Br(-), has monoclinic (P21/c) symmetry. In the crystal, the components are linked by N-H⋯Br and C-H⋯Br hydrogen bonds. The crystal structure of the title compound undeniably proves that methimazole reacts through the thione tautomer, rather than the thiol tautomer in this system.

Trimethylsilanol. Preparation, Crystal Structure A preparation of trimethylsilanol by hydrolysis of bis(trimethylsilyl)carbonate in diethylether at -20 °C is reported. At -80 °C, the crystals are monoclinic, space group P2,/c, Z = 12 with cell dimensions a = 996.0(2) pm, b = 1730.2(3) pm, c = 1122.9(2) pm, ß = 96,61(3)°. There are three independent Me3SiOH units with a slightly distorted tetrah...

2-Phenoxybenzenesulfonamide, C(12)H(11)NO(3)S, (I), crystallizes in space group P-1 with Z' = 4, but the structure closely mimics the monoclinic space group P2(1)/b with Z' = 2. The molecules of (I) are linked by a combination of N-H...O and C-H...O hydrogen bonds into two independent chains of centrosymmetric edge-fused R(2)(2)(18) and R(6)(6)(34) rings. N-Methyl-2-phenoxybenzenesulfonamide, C...

The title compound, C(15)H(14)O(3), has been found to crystallize as a new triclinic polymorph. The asymmetric unit of the present structure, as in the previously reported monoclinic structure [Norment & Karle (1962 ▶). Acta Cryst. 15, 873-878], contains two independent mol-ecules, which differ slightly in the orientations of the two benzene rings. The crystal packing of the triclinic polymorph...

Slow co-crystallization of a solution of benzene-1,3,5-tri-carb-oxy-lic acid with a large excess of 4-hy-droxy-pyridine produces an inter-penetrating, three-dimensional, hydrogen-bonded framework consisting of three 4-pyridone and one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecules, C9H6O6·3C5H5NO. This structure represents an ortho-rhom-bic polymorph of the previously reported C-centered, monoc...