The title compound, C(15)H(13)N(5), crystallizes with two independent mol-ecules in the asymmetric unit. The mol-ecular conformations are stabilized by C-H⋯N contacts forming S(6) ring motifs. In the crystal, pairs of mol-ecules are connected into R(2) (2)(12) dimers by N-H⋯N hydrogen bonds. C-H⋯π inter-actions and π-π stacking inter-actions [centroid-centroid distances = 3.6085 (8), 3.6657 (8)...

We determine the nonlinear mechanical behavior of a prototypical zeolitic imidazolate framework (ZIF-8) along two modes of mechanical failure in response to tensile and shear forces using first-principles simulations. Our generalized stacking fault energy surface reveals an intrinsic stacking fault of surprisingly low energy comparable to that in copper, though the energy barrier associated wit...

Cations derived from 1,2-bis(benzimidazolium)ethane can penetrate the cavity of dibenzo-24-crown-8 macrocycles to produce a new family of [2]pseudorotaxanes. These supramolecular structures are held together by a series of charge-assisted hydrogen bonds (+)N-H[dot dot dot]O, ion-dipole and pi-stacking interactions. These new adducts were fully characterised by NMR spectroscopy, ESI mass spectro...

The cationic complex in the structure of the title compound, [Co(Et(2)NCS(2))(2)(C(12)H(8)N(2))]BF(4), has a Co(III) atom with a distorted octa-hedral coordination formed by four S atoms of two diethyl-dithio-carbamate and two N atoms of 1,10-phenanthroline ligands. The crystal structure features head-to-tail stacking of the phenanthroline ligands. The tetra-fluorido-borate anions are positione...

As a RNA polymerase inhibitor, 6-fluoro-3-hydroxypyrazine-2-carboxamide commercially named favipiravir has been proved to have potent inhibitory activity against RNA viruses in vitro and in vivo. A four-step synthesis of the compound is described in this article, amidation, nitrification, reduction and fluorination with an overall yield of about 8%. In addition, we reported the crystal structur...

The asymetric unit of the title mol-ecule, C(21)H(20)O(3), contains two crystallographically independent mol-ecules, A and B, which differ in the orientation of the ethyl group substituted on the naphthalene system; the dihedral angles between the ethyl group and the naphthalene system are 7.4 (3) and 68.1 (3)°, respectively, for mol-ecules A and B. The dihedral angles between the benzoyl and n...