ORTEPOak Ridge Thermal Ellipsoid Plot Program (molecular modeling)
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Caption: Figure 5: ORTEP view of the 5(3)-trifluoromethyl-4-methyl-3(5)thien-2-yl-1H-pyrazole (5) with the corresponding atom numbers.
Crystal structure of the 1st polymorph (1a) and 2nd polymorph (1b) is shown in ORTEP diagram in Figure 1, respectively.
The perspective view of the molecule and numbering scheme is shown in Fig 2.2 and ORTEP drawing is shown in Fig 2.3.
The ORTEP views of bis(N,N-dimethyl-N'-4-fluorobenzoylthioureato) nickel(II) (Ni[L.sub.2]) and bis(N,N-dimethyl-N'-4-fluorobenzoylthioureato) copper(II) (Cu[L.sub.2]) with atom numbering schemes are depicted in Figures 4 and 5, respectively.
Table-4: Experimental and theoretical values of selected bond lengths (A) of title compound (atomic labels are in accordance with ORTEP plot).
Caption: Figure 5: Ortep diagrams of (a) Empp-Ph single crystal and (b) Prmpp-Ph single crystal with ellipsoids, drawn at 50% probability level.
ORTEP diagrams of symmetric dimeric unit, asymmetric unit and close packing diagram of the complex are given in Figs.