A new ligand,BEDT-TTF: crystal and molecular structure of (BEDT-TTF)Cu3I4

X-ray structural examination of (BEDT-TTF)Cu₃I₄ crystals has shown for the first time that BEDT-TTF, previously known solely as a neutral molecule or cation-radical, acts as a bidentate ligand in binding Cu atoms.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 4, pp. 811–816, April, 1991.The authors are grateful to Yu. M. Shul'g and V. I. Krinichnyi for measurements of the x-ray photoelectron and EPR spectra and to É. B. Yagubskii for discussions of the results.     

Crystal structure and quantum chemical investigation of [Cd(NTO)_4Cd(H_2O)_6]·4H_2O

The common explosives, RDX (1,3,5-trinitro-1,3,5-triazacyclohexane), HMX (1,3,5,7- tetranitro-1,3,5,7-tetraazacyclooctane) and TNT (trinitrotoluene), were considered adequately for all weapons applications. Due to many catastrophic explosions resulting from unintentional initia-tion of impact, friction or shock, these explosives have become less attractive. TATB (1,3,5-tria- mino-2,4,6-trinitrobenzene) is noted for its insensitivity, however, it does not have the energetic performance of e…     

Crystal structure and characterization of the dinuclear Cd(II) complex [Cd(H2O)2(o-HOC6H4COO)2]2

The structure of a new binuclear cadmium (II) complex, [Cd(H2O)2(Sal)2]2 (Sal= salicylate), has been determined by X-ray crystallography. It was also characterized by elemental analysis, its IR spectrum and thermogravimetric-differential scanning calorimetry (TG-DSC). It crystallizes in the monoclinic system, space group P2(1)/c, with lattice parameters a = 15.742(3) A, b = 12.451(3) A, c = 7.7225(15) A, beta = 96.07(3)degrees and Z = 4. Two cadmium (II) ions are bridged by two mu(2)-carboxy oxygen atoms. Each cadmium atom lies in a distorted capped octahedron coordination geometry. The thermal gravimetry (TG) data indicate that there are four discrete decomposition steps with two endothermic peaks and one exothermic peak. The final thermal decomposition product is CdO.     

Crystal and molecular structure of Dicyanotetrasulfane S4(CN)2

S₄(CN)₂ crystallizes in the monoclinic space group P2₁/c with a = 885.7 pm, b = 794.2 pm, c = 1032.6 pm, β = 109.0° (at 173 K). The molecules occupy general sites but are of approximate C₂ symmetry. The conformation of the molecules is all-trans with torsional angles CSSS = 74.6° and 81.7° and SSSS = 84.8°. The central SS bond (201.7 pm) is much shorter than the terminal SS bonds (av. 206.8 pm). There are no stronger than van-der-Waals type intermolecular interactions.     

Crystal and molecular structure of a 4-nitro-6(5H)-phenanthridinone

L. Ya. Karpov Scientific Research Institute of Physical Chemistry. Translated from Zhurnal Strukturnoi Khimii, Vol. 28, No. 5, pp. 177–179, September–October, 1987.     

Crystal and molecular structure of N-methyl-bis(2-hydroxyethyl)ammonium (4-chlorphenylsulfonyl)acetate

By X-ray diffraction the crystal and molecular structure of N-methyl-bis(2-hydroxyethyl)ammonium (4-chlorphenylsulfonyl)acetate 4-ClC₆H₄SO₂CH₂COO^?·CH₃N⁺H(CH₂CH₂OH)₂ synthesized by the interaction of (4-chlorphenylsulfonyl)acetic acid with N-methyl-bis(2-hydroxyethyl)amine is studied.     

Crystal structure of the organic conductor (BEDT-TTF)3Cl2·2H2O

Institute of Chemical Physics, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 31, No. 5, pp. 3–7, September–October, 1990.     

Bis(N-propyl-1,3-imidazolidine-2-thione)gold(I) chloride: Crystal and molecular structure

Summary The crystal and molecular structures of bis(N-propyl-1,3-imidazolidine-2-thione)gold(I) chloride, [(PrImt)₂Au]Cl, has been determined from three-dimensional x-ray intensity data collected on a CAD4 diffractometer. The compound crystallizes in the monoclinic space group P2₁/n witha=7.195(7),b=15.283(3),c=15.899(6) Å, =91.7(1) and Z = 4. Atomic parameters were refined by full-matrix least-squares methods to the R value of 6.2% for 2272 observed reflections. Gold(I) exhibits the usual linear coordination with S(1)-Au-S(10) angle of 177.7(1)°. The two [Prlmt] molecules are arranged intrans configuration which is attributed to the effects of intermolecular H-bonding between N-H and the halogen. The Au-S bond length is compared with the corresponding bond length in several known structures in order to evaluate thetrans influence of phosphorus, sulfur and chloride ligands on the Au-S bond.     

Crystal structure of thallium(I) 2-thiobarbiturate

The crystal and molecular structures of thallium(I) thiobarbiturate C₄H₃N₂O₂STl (C₄H₄N₂O₂S is 2-thiobarbituric acid, Н₂ТВА) have been determined. Crystallographic data for Tl(НТВА) are a = 11.2414(7) Å, b = 3.8444(3) Å, с = 14.8381(9) Å, β = 99.452(2)°, V = 649.00(7) ų, space group P2/с, Z = 4. Each of the two independent thallium ions is bonded to four oxygen and two sulfur atoms to form a distorted tetrahedron. N?H…O and C?H…S hydrogen bonds form a branched three-dimensional network. The structure is also stabilized by π?π interaction between heterocyclic НТВА^- ions. The IR spectra of Tl(НТВА) agree with X-ray powder diffraction data. The compound is also stable below 280°C, and Tl₂SO₄ is one of the thermolysis products in an oxidative medium in the region of 500?650°C.     

Crystal and molecular structure of 2-(p-tolylimino)-4-methyl-4-ethyl-5-methylenethiazolidine

It was found by an x-ray diffraction study of 2-(p-tolylimino)-4-methyl-4-ethyl-5-methylenethiazolidine that the thiazolidine molecules in the crystal are joined together to form centrosymmetric dimers due to the formation of N-H...N hydrogen bonds. The structure of the dimer and the bond lengths and angles of the thiazolidine are presented. The study confirmed the imino structure of the investigated compound. The pathway of fragmentation of the alkyl groups attached to C₄ during mass-spectroscopic analysis was analyzed thoroughly.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1617–1619, December, 1981.