ABSTRACT: The asymmetric unit of the title compound, C(29)H(22)N(6)S(2), contains one half-mol-ecule situated on a twofold rotational axis. The two triazole rings form a dihedral angle of 27.6?(2)°. In the crystal, weak inter-molecular C-H?N hydrogen bonds link the mol-ecules into ribbons extending along .
Project description:The title compound, C(12)H(20)N(6)O(2), has a centre of symmetry. The mol-ecule consists of two triazole rings joined by an aliphatic -(CH(2))(6)- chain. The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds and by ?-? stacking inter-actions between the triazole rings of inversion-related mol-ecules [centroid-centroid distance = 3.277?(8)?Å].
Project description:The mol-ecular structure of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole, C8H8N2O4 (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006?(1)?Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole, C10H12N2O6 (2), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002?(1)?Å], but with four hydroxymethyl groups as substituents. Both mol-ecules sit on a center of inversion, thus Z' = 0.5. The crystal structures are stabilized by networks of O-H?N [for (1)] and O-H?O hydrogen-bonding inter-actions [for (2)], giving rise to corrugated supra-molecular planes. The isoxazole rings are packed in a slip-stacked fashion, with centroid-to-centroid distances of 4.0652?(1)?Å for (1) (along the b-axis direction) and of 4.5379 (Å) for (2) (along the a-axis direction).
Project description:In the title 1:1 adduct, C(10)H(8)N(2)·C(4)H(6)N(8)S(2)·, the components are connected through N-H?N hydrogen bonds, leading to a two-dimensional structure. The C-S-S-C torsion angle is -83.6?(1)°. The dihedral angle between pyridine rings is 1.86?(15)°.
Project description:The title two-component mol-ecular crystal, C(10)H(8)N(2)·C(2)H(4)N(4)S, was obtained unexpectedly by reaction of Zn(NO(3))(2)·6H(2)O, NH(4)BF(4) with 3-amino-1,2,4-triazole-5-thione (3-AMT) and 4,4'-bipyridine in water. The dihedral angle between the pyridine rings in the 4,4'-bipyridine molecule is 17.00?(13)°. In the crystal, N-H?N and N-H?S hydrogen bonds between the components lead to the formation of a three-dimensional network. Furthermore, the structure features face-to-face ?-? stacking inter-actions between the 4,4'-bipyridine and triazole rings, with a centroid-centroid distance of 2.976?(2)?Å.
Project description:The title mol-ecule, C(30)H(28)N(2)O(4), has crystallographic twofold rotation symmetry, with the pyrrole planes forming a dihedral angle of 40.49?(4)°. The pyrrole N-H donor and adjacent ester carbonyl acceptor form R(2) (2)(10) hydrogen-bonded rings about inversion centers, leading to chains of hydrogen-bonded mol-ecules along .
Project description:In the mol-ecular structure of the centrosymmetric mononuclear complex [Ni(2-bpt)(2)(H(2)O)(2)](ClO(4))(2) [2-bpt = 4-amino-3,5-di-2-pyridyl-1,2,4-triazole, (C(12)H(10)N(6))], the central Ni(II) atom is six-coordinated by a pair of chelating 2-bpt ligands and two water mol-ecules. Inter-molecular O-H?N inter-actions link the monomeric units into a two-dimensional hydrogen-bonded (4,4) network, which is extended to a three-dimensional supra-molecular aggregate via ??? stacking inter-actions [centroid-centroid distances 3.809?(3) and 3.499?(3)? Å].
Project description:The asymmetric unit of the title compound, [Cu(2)Cl(4)(C(15)H(14)N(4))(2)], contains two halves of two centrosymmetric dinuclear mol-ecules, A and B. The conformations of the two crystallographically independent mol-ecules are slightly different: in A, the Cu?Cu separation is 4.174?(9)?Å and the dihedral angle between the triazole and phenyl rings is 74.23?(11)°; these values are 4.137?(9)?Å and 68.58?(13)°, respectively, in B. In each mol-ecule, the copper(II) ions have a distorted trigonal-bipyramidal coordination geometry with a CuCl(2)NN'N'' chromophore. The crystal packing exhibits weak inter-molecular C-H?Cl inter-actions.
Project description:In the title mol-ecule, C(17)H(12)N(6), the 2-pyridyl rings in the 3- and 4-positions and the 3-pyridyl ring in the 5-position make dihedral angles of 29.78?(16), 67.06?(16) and 32.97?(16)°, respectively, with the triazole group. The dihedral angle between the two 2-pyridyl rings is 65.72?(15)°. The dihedral angles between the 3-pyridyl ring and the two 2-pyridyl rings in the 3- and 4-positions are 61.28?(15) and 63.11?(15)°, respectively. In the crystal, C-H?? and ?-? inter-actions [centroid-centroid distance = 3.6248?(19)?Å] link the mol-ecules, forming a two-dimensional network.
Project description:The title compound, [Sn(2)(C(4)H(9))(2)(C(12)H(20))(2)], has two 1-stannacyclo-penta-diene skeletons related by inversion symmetry located at the mid-point of the Sn-Sn bond [2.7682?(2)?Å]. Thus, the asymmetric unit comprises one half-mol-ecule. The planarity of the stannacyclo-penta-diene ring is illustrated by the dihedral angle of 0.3?(1)°, defined by the C(4) and C-Sn-C planes. To avoid steric repulsion, the two stannole rings are oriented in an anti fashion through the Sn-Sn bond. These structural features are similar to those of other bis-tannoles.
Project description:In the title compound, C(10)H(12)N(6), the two 5,6-dimethyl-1,2,4-triazine halves of the mol-ecule are related by a centre of symmetry. The two triazine rings are coplanar to within a maximum deviation of 0.013?(2)?Å from the mean plane of the ring atoms. In the crystal, mol-ecules form layers parallel to the (100) crystallographic plane. Adjacent layers are held together via a C-H?? inter-action involving mol-ecules related by an a-glide plane.