Structure of N,N',N''-triphenylbiuret

Abstract

and 294 refined parameters. The title molecule consists of three phenyl rings connected to the three N atoms of the biuret. Both intra-and intermolecular hydrogen bonds stabilize the molecular and crystal structure.

Pyridazines 93. an unexpected reaction behaviour of 3‐aminopyridazine towards 2‐methylphenylisocyanate

“…deviation of the corresponding non-hydrogen atoms from best plane) that is stabilized by hybridization and by a short intramolecular hydrogen bond N(3)-H(3n)···O (2) to be oriented approximately perpendicular to the molecular main plane. With these features the molecular structure of 6 corresponds closely to that of N,N',N''-triphenylbiuret [13], which crystallizes in a monoclinic lattice with a spatial arrangement of the molecules differing from that of 6. The intramolecular hydrogen bond in triphenylbiuret measures N···O = 2.587 Å, very similar to 6.…”

Crystal structure, ab initio calculations and fingerprint plots of a new polymorph of N′,N″,N″′-triphenylbiuret

“…It is monoclinic, like the already known form [2], form I, and has the same space group (P2 1 /c) but a less extensive hydrogen-bonding arrangement. In the biuret moiety the individual -NH-CO-N-groups are planar within the standard error and the angle between these groups is considerably smaller (17) Å] bond lengths are in the expected range for delocalized C-N bonds [18].…”

“…The melting point was determined on a Thermo Fisher digital melting point apparatus of IA9000 series. The polymorph reported by Carugo et al [2] was obtained with a reaction of triethylindium with an excess of phenyl isocyanate, as described by Tada & Okawara [8].…”

“…The intermolecular interactions of this new polymorph and of the previously reported [2] were analyzed using the twodimensional fingerprint plots [6,7] derived from Hirshfeld surfaces [4,5], using the software CrystalExplorer, version 2.1 [3]. 2D-fingerprint plots were generated by using the d i and d e pairs measured on each individual spot of the calculated Hirshfeld surface.…”

“…In this article we present the crystal structure of a new polymorph of N 0 ,N 00 ,N 00 0 -triphenylbiuret and we compare it with the previously known structure [2] using several computational tools.…”