Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea

1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes in the space group P1̅, while (II) crystallizes in the space group P2₁/c. In both structures, intramolecular N-H···O hydrogen bonding is present. The resulting six-membered pseudo-rings are quasi-aromatic and, in each case, interact with phenyl rings via stacking-type inter­actions. C−H···O, C−H···S and C−H···π interactions are also present. In (I), there is one molecule in the asymmetric unit. Pairs of molecules are connected via two intermolecular N-H···S hydrogen bonds, forming centrosymmetric dimers. In (II), there are two symmetry-independent molecules that differ mainly in the relative orientations of the phenyl rings with respect to the thiourea cores. Additional strong hydrogen-bond donor and acceptor -OH groups participate in the formation of inter­molecular N−H···O and O−H···S hydrogen bonds that join molecules into chains extending in the [001] direction.

Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas

Six new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal bipyramidal geometry (one structure). In four cases 1D coordination polymers were formed and in the other two molecular compounds were found. In three cases solvent molecules (H2O or MeOH) were found in crystal structure. Although all compounds share common intramolecular N–H...O=C structural motif they exhibit unique hydrogen bonding pattern. Common pc11 rod group symmetry of polymer chains (where applicable) allows simplified classification of the 3D packing as parallel stacking of trapezoidal prisms

Cadmium complex possessing simultaneously silanethiolato- and dithiocarbamato-ligands. A novel single-source precursor of cadmium sulfide

Thermal decomposition of suitable coordination compounds may be used as efficient route for fabrication of semiconducting layers. A new potential CdS precursor—a cadmium complex with all-sulfur Cd-coordination sphere [Cd{l-SSi(OBut)3}(S2CNC4H8)]2 (1) —has been prepared and its properties are investigated. The complex was obtained in the reaction between dimeric bis(tri-tert-butoxysilanethiolato) cadmium(II) [Cd{SSi(OBut)3}2]2 and ammoniumN,Ntetrametylene- dithiocarbamate and characterized by spectral methods (IR, UV–Vis, MS, and NMR). X-ray structure analysis revealed the complex as molecular and dimeric in solid state with each of chelating dithiocarbamate ligands bonded to one Cd center and sulfur atoms from two tri-tertbutoxysilanethiolato ligands bridging metallic centers and thus completing the CdS4 coordination sphere. Thin film of the precursor prepared on SiO2 substrates via spin-coating technique was analyzed by AFM. Its decomposition was studied by thermal analysis methods (TG, DSC, and TG-FTIR). After melting at 227 C, [Cd{l-SSi(OBut)3} (S2CNC4H8)]2 undergoes endothermic decomposition leading to CdS as the only solid product further identified by XRD, EDS, FIR as hexagonal CdS form. Its morphology is characteristic and may be described as ‘‘micro-noodles’’.

Obraz mówi więcej niż tysiąc słów

B. Becker – 2014
Zbór refleksji nad przewijającym się tematem obrazowania tego co ulotne, a co jednak da się zatrzymać na wiele różnych sposobów, utrwalić i zachować i często w ten sposób uratować od zniszczenia czy zapomnienia. Tekst cały czas nawiązuje tematycznie do roli chemii w procesie utrwalania zabytków kultury.

Bis(diisopropylammonium) thiosulfate and bis(tert-butylammonium) thiosulfate

Two new dialkylammonium thiosulfates, namely bis(diisopropylammonium) thiosulfate, 2C6H16N+S2O3 2-, (I), and bis(tert-butylammonium) thiosulfate, 2C4H12N+S2O3 2-, (II), have been characterized. The secondary ammonium salt (I) crystallizes with Z = 4, while the primary ammonium salt (II), with more hydrogen-bond donors, crystallizes with Z = 8 and a noncrystallographic centre of inversion. In both salts, the organic cations and thiosulfate anions are linked within extensive N—H...O and N—H...S hydrogen-bond networks, forming extended two-dimensional layers. Layers are parallel to (101) in (I) and to (002) in (II), and have a polar interior and a nonpolar hydrocarbon exterior. The layered structure and hydrogen-bond motifs observed in (I) and (II) are similar to those in related ammonium sulfates.

Thermal decomposition of [Cd{SSi(OBut)3}(S2CNC4H8)]2 to CdS “micro-noodles”

This work presents studies on thermal degradation of novel heteroleptic complex possessing mixed S-donor ligands, [Cd{SSi(OBut)3}(S2CNC4H8)]2 using TGA, DSC, TGA-IR, SEM and XRD methods.


W strukturze 1,3-Dibenzylimidazolidino-2-tionu w ciele stałym pierścień imidazolidy występuje w konformacji skręconej (Twisted). Stwierdzono obecność oddziaływań międzycząsteczkowych (typu π-π stacking) pomiędzy pierścieniami fenylowymi reszt benzylowych.


In the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767(2) Å], so stacking interactions are extremely weak. Molecules are joined by bifurcated hydrogen bonds (N-H···O and N-H···S), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimensional structure. The dependency between the S···O distance and the improper S=C···C=O torsion angle based on 739 structures containing the CC(=O)NC(=S)N moiety is discussed.

N-(4-Methylpiperazin-4-ium-1-yl)dithiocarbamate sesquihydrate

W strukturze krystalicznej tytułowego związku, C6H13N3S2-1.5H2O, obserwuje się słabe wiązania wodorowe typu NH...S pomiędzy cząsteczkami jonów obojnaczych. Prowadzi to do wytworzenia pofałdowanej struktury warstwowej, równoległej do płaszczyzny (100). W jednostce asymetrycznej występują trzy niezależne cząsteczki wody, obsadzone połówkowo.

Ammonium O,O'-diethyl dithiophosphate

In the title compound, NH4+·(C2H5O)2PS2, the ammonium cation is connected by four charge-assisted N−H···S hydrogen bonds to four tetrahedral O,O'-diethyl dithiophosphate anions, forming layers parallel to (100). The polar and non-polar constituents of the layers are stacked alternately along [100]. Interlacing of the external ethyl groups through van der Waals interactions combines these layers into a three-dimensional structure.