In the title mol-ecule, C(24)H(15)BrCl(2)N(2)O, the dihedral angles betwen the pyrazole ring and its N-bonded phenyl (A) and C-bonded bromo-benzene (B) rings are 10.34 (16) and 40.95 (15)°, respectively. The dihedral angle between rings A and B is 56.89 (17)°. The title mol-ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, mol-ecules are linked into inve...

In the title compound, C(24)H(25)N(5)O(4), the stereogenic C atom bonded to three N atoms and one C atom has an S configuration and its directly bonded neighbour has an R configuration. An intra-molecular N-H⋯O hydrogen bond supports the near coplanarity of the two C(3)N(2)-five-membered rings [dihedral angle = 5.64 (10)°]. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, forming ...

We present new observations of the infrared (IR) spectrum of neutral methanol and neutral and protonated methanol clusters employing IR plus vacuum ultraviolet (vuv) spectroscopic techniques. The tunable IR light covers the energy ranges of 2500-4500 cm(-1) and 5000-7500 cm(-1). The CH and OH fundamental stretch modes, the OH overtone mode, and combination bands are identified in the vibrationa...

In order to investigate the failure mechanism and the failure load of quadruple fastenings with bonded anchors a series of numerical investigation was carried out. The studied specimens were bonded anchors in a concrete block and subjected to tensile loading. In the calculations the microplane model with relaxed kinematic constraint was used to simulate the concrete and bond materials. Totally ...

Spin transport features of the n-type doping zigzag graphene nanoribbons (ZGNRs) with an edge contact are investigated by first principle methods, where ZGNRs are C-H2 bonded at one edge while C-H bonded at the other to form an asymmetric edge hydrogenation. The results show that a perfect spin filtering effect (100%) in such ZGNR nanojunctions can be achieved in a very large bias region for th...

The 4-sulfophthalate trianion in the polymeric title complex, {[Dy(C(8)H(3)O(7)S)(C(12)H(8)N(2))(H(2)O)(2)]·2H(2)O}(n), bridges three water/phenanthroline-coordinated Dy(III) atoms to form a three-dimensional network architecture. The metal atom is further chelated by a carboxyl-ate group and is covalently bonded to a monodentate carboxyl-ate group and to a monodentate sulfonate group in a dist...

In the crystal structure of the title compound, [Fe(3)(NCS)(6)(C(4)H(4)N(2))(8)](n), each iron(II) cation is coordinated by four N-bonded pyrimidine ligands and two N-bonded thio-cyanate anions in a distorted octa-hedral environment. The asymmetric unit consists of one iron cation located on a crystallographic center of inversion, as well as one iron cation, three thio-cyanate anions and four p...

Mol-ecules of the title compound, C7H10N2O4, systematic name 5-hy-droxy-5-propyl-pyrimidine-2,4,6(1H,3H,5H)-trione, form a hydrogen-bonded framework which is based on three independent hydrogen bonds, N-H⋯O(carbon-yl), N-H⋯O(hy-droxy) and O-H⋯O(carbon-yl). This framework has the topology of the 5-connected nov net. Each mol-ecule is linked to five other mol-ecules via six hydrogen bonds, and th...

In the title compound, C(4)H(3)N(3)O(4)·H(2)O, mol-ecules of 5-nitro--uracil are hydrogen bonded in pairs across crystallographic centers of symmetry. The resulting dimers are also hydrogen bonded to the water mol-ecules, forming a three-dimensional network. The pyrimidine ring is almost planar (with a maximum deviation of 0.0156 (9) Å for the one of the N atoms) and the nitro group is rotated ...