In the title mol-ecule, [Fe(C(5)H(5))(C(16)H(12)N)], the cyclo-penta-dienyl rings are approximately eclipsed and the inter-planar angle is 0.8 (7)°. The Fe atom is slightly closer to the substituted cyclo-penta-dienyl ring, with an Fe⋯centroid distance of 1.639 (2) Å, compared with 1.645 (2) Å for the unsubstituted ring. The C=N double bond is essentially coplanar with the substituted cyclo-pen...

The title compound, C(21)H(16)N(2)O(2), was derived from 1-(2-hydroxy-phen-yl)-3-(-methoxy-phen-yl)propane-1,3-dione. The mol-ecular structure of the title compound is stabilized by an intra-molecular O-H⋯N hydrogen bond. The dihedral angle between the hydroxy-phenyl ring involved in this intra-molecular hydrogen bond and the pyrazole ring is significantly smaller [10.07 (6)°] than the dihedral...

Fins. I and z: FIG. I (left). Calculated mean quadratic elongation (h)-bond angle variance (~) distributions for four ideal types of distortion in coordination octahedra arising from the progressive shortening of the octahedral edges emphasized in insets a, b, c, and d: RGR, trend line for observed data (Robinson et al., I97I). FIG. 2 (right). Calculated mean quadratic elongation (;~)-bond angl...

With currently used definitions of out-of-plane angle and bond angle internal coordinates, Cartesian derivatives have singularities, at "pr2 in the former case and p in the latter. If either of these occur during molecular mechanics or dynamics simulations, the forces are not well defined. To avoid such difficulties, we provide new out-of-plane and bond angle coordinates and associated potentia...

The title compound, C(10)H(10)Cl(2)N(2)O(2), features a planar C(ar)-N(H)-N=C(Cl) unit [torsion angle = 5.5 (4)°] whose benzene substituent is coplanar with it [dihedral angle = 4.7 (4)°]; this unit is slightly twisted with respect to the carboxyl -CO(2) fragment [dihedral angle = 2.2 (52)°]. The amino group acts as a hydrogen-bond donor to the carbonyl O atom of an adjacent mol-ecule; the hydr...

The title compound, [Zn(C(7)H(4)N(2)O(3)S)(2)(C(2)H(6)OS)(2)], is a neutral four-coordinate complex with a tetra-hedral geometry. The metal atom is surrounded by the two dimethyl sulfoxide (DMSO) ligands, each coordinating through the O atom, and two anionic saccharinate (1,1,3-trioxo-2,3-dihydro-1λ(6),2-benzo-thia-zol-2-ide) ligands coordinating through the N atom. The tetra-hedral geometry is...

The mol-ecular conformation of the title compound, C(18)H(18)O(5), is stabilized by a strong intra-molecular hydrogen bond between the hydroxyl and carbonyl groups. The C=C double bond displays an E configuration while the carbonyl group shows an S-cis configuration relative to the double bond. The dihedral angle between the two rings is 15.0 (1)°.

The two aromatic systems in the title compound, C(14)H(10)N(2)O, enclose a dihedral angle of 77.9 (1)°, and the C-O-C inter-ring bond angle is 117.6 (1)°.

The title compound, C(15)H(17)NO(2)S, is twisted at the S-N bond with a C-S-N-C torsion angle of 73.90 (14)°. The dihedral angle between the aromatic rings is 36.76 (11)°.