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Keywords:

  • phosphoric triamide;
  • hydrogen bonding;
  • disorder

The new compound N-(3-nitrobenzoyl)-N′,N′′-bis(tert-butyl)phosphoric triamide was synthesized by reacting 3-nitrobenzoyl phosphoramidic dichloride and tert-butyl amine, and characterized by multinuclear (1H, 13C and 31P) NMR and FTIR spectroscopy techniques. Structural and conformational properties were analyzed using single-crystal X-ray diffraction, vibrational spectra and theoretical calculations. The crystal structure contains three symmetry-independent disordered molecules, connected via intermolecular N—H...O=P and N—H...O=C hydrogen bonds to form a centrosymmetric hexameric chain extended along the [2,1,inline image] direction. The disorder is mainly caused by rotation of the tert-butyl groups around the C—N bonds.