A comprehensive ab initio investigation using coupled cluster theory with the aug-cc-pVnZ, n = D,T basis sets is carried out to identify distinct structures of the Al(4)H(14)(-) cluster anion and to evaluate its fragmentation stability. Both thermodynamic and mechanistic aspects of the fragmentation reactions are studied. The observation of this so far the most hydrogenated aluminum tetramer wa...

The asymmetric unit of the title compound, C(14)H(12)BrN(3)O(2), contains two independent mol-ecules in which the dihedral angles between the benzene ring and the pyridine ring are 24.4 (6) and 23.7 (6)°. The mol-ecules exist in a trans configuration with respect to the central methyl-idene units. In the crystal, mol-ecules are linked through inter-molecular N-H⋯O hydrogen bonds, forming chains...

In the title compound, C(16)H(14)O, the asymmetric unit consists of three crystallographically independent mol-ecules. The anthracene units are essentially planar, with maximum deviations of 0.165 (1), 0.153 (1) and 0.045 (1) Å in the three mol-ecules. In the crystal structure, mol-ecules are linked via inter-molecular C-H⋯O hydrogen bonds. Further stabilization is provided by C-H⋯π inter-actions.

In the title compound, C(15)H(14)N(2)O(3)·H(2)O, the Schiff base mol-ecule is approximately planar, with a dihedral angle between the two aromatic rings of 10.2 (3)°. The mol-ecular structure is stabilized by O-H⋯N and N-H⋯O hydrogen bonds. In the crystal structure, the Schiff base and water mol-ecules are linked together by inter-molecular O-H⋯O hydrogen bonds, forming chains parallel to the a...

The asymmetric unit of the title compound, C(14)H(11)BrN(2)O(3), contains two crystallographically independent mol-ecules with slightly different conformations with respect to the aromatic rings; the dihedral angles between the two benzene rings in the two mol-ecules are 55.0 (7) and 16.3 (7)°. In the crystal structure, mol-ecules are linked through inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrog...

In the title mol-ecule, C(17)H(14)BrFO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 75.92 (5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds and aromatic π-π inter-actions between the benzene and the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.556 (1) Å].

The two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(14)N(2), are planar [dihedral angle between the terminal pyridine rings = 1.76 (2)°] and each display an all-trans configuration of C=C double bonds. One of the two mol-ecules lies about a center of inversion. The dihedral angle between the two pyridine rings in the mol-ecule lying on a general position is 1.65 ...

In the title compound, [Ni(C(20)H(22)N(2)O(4))]·H(2)O, the Ni(II) ion and the water mol-ecule are located on a twofold rotation axis. The Ni ion is coordinated by two N [Ni-N = 1.8462 (18) Å] and two O [Ni-O = 1.8645 (14) Å] atoms in a distorted square-planar geometry. The water mol-ecule and the Ni complex mol-ecule are paired via O-H⋯O hydrogen bonds.

The title compound, C(17)H(14)N(2)O(2)S, crystallizes with two roughly planar mol-ecules in the asymmetric unit, in which the dihedral angles between the 1,3-benzodioxole-5-carbaldehyde moiety and the heterocyclic five-membered ring are 3.76 (5) and 5.33 (12)°. In each mol-ecule, a short C-H⋯S contact generates an S(5) ring. In the crystal, pairs of mol-ecules are linked by a weak C-H⋯N inter-a...

In the title compound, C(13)H(14)N(4)O·C(3)H(7)NO, a 1,5-phenyl-carbonohydrazide mol-ecule cocrystallizes with an N,N-dimethyl-formamide mol-ecule. In the 1,5-phenyl-carbonohydrazide mol-ecule, the two phenyl rings are twisted by an angle of 45.8 (5)°. Inter-molecular N-H⋯O hydrogen bonds and weak inter-molecular C-H⋯O inter-actions contribute to a supra-molecular two-dimensional network in the...