Abstract
In the title adduct, C6H3N3O7·0.5C6H6N2O2, the complete 4-nitroaniline molecule is generated by a crystallographic twofold axis with two C atoms and two N atoms lying on the axis. The molecular components are linked into two dimensional corrugated layers running parallel to the (001) plane by a combination of intermolecular N—H⋯O and C—H⋯O hydrogen bonds. The phenolic oxygen and two sets of nitro oxygen atoms in the picric acid were found to be disordered with occupancies of 0.81 (2):0.19 (2) and 0.55 (3):0.45 (3) and 0.77 (4):0.23 (4), respectively.
Highlights
C6H3N3O7Á0.5C6H6N2O2, the complete 4nitroaniline molecule is generated by a crystallographic twofold axis with two C atoms and two N atoms lying on the axis
The phenolic oxygen and two sets of nitro oxygen atoms in the picric acid were found to be disordered with occupancies of 0.81 (2):0.19 (2) and 0.55 (3):0.45 (3) and 0.77 (4):0.23 (4), respectively
Symmetry codes: (ii) −x+3/2, y−1/2, z; (iii) x, y+1, z
Summary
Key indicators: single-crystal X-ray study; T = 298 K; mean (C–C) = 0.002 A; disorder in main residue; R factor = 0.046; wR factor = 0.136; data-to-parameter ratio = 11.8. In the title adduct, C6H3N3O7Á0.5C6H6N2O2, the complete 4nitroaniline molecule is generated by a crystallographic twofold axis with two C atoms and two N atoms lying on the axis. The molecular components are linked into two dimensional corrugated layers running parallel to the (001) plane by a combination of intermolecular N—HÁ Á ÁO and C—HÁ Á ÁO hydrogen bonds. The phenolic oxygen and two sets of nitro oxygen atoms in the picric acid were found to be disordered with occupancies of 0.81 (2):0.19 (2) and 0.55 (3):0.45 (3) and 0.77 (4):0.23 (4), respectively. Related literature For background to picrate derivatives, see: Harrison et al (2007); Pascard et al (1982); Pearson et al (2007); Wang et al (2003). Orthorhombic, Pbcn a = 23.534 (2) Ab = 9.3318 (8) Ac = 10.5047 (9) A V = 2307.0 (3) A 3
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