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- Title
Structural investigation and Hirshfeld surface analysis of three organic picrate salts.
- Authors
Loh, Wan-Sin; Kwong, Huey Chong; Kumar, C.S. Chidan; Quah, Ching Kheng
- Abstract
Three picrate salt crystals, namely 5-amino-6-methylquinolin-1-ium 2,4,6-trinitrophenolate (I), 3-phenyl-1H-pyrazol-2-ium 2,4,6-trinitrophenolate (II) and 1H-imidazol-3-ium 2,4,6-trinitrophenolate (III) were characterized by X-ray diffraction. Salt I crystallizes in space group of P21/c, with a = 15.096(2), b = 7.2864(9), c = 15.248(2) Å, β = 98.437(2)°, V = 1659.1 Å3 and Z = 4. Salt II crystallizes in monoclinic space group P21/c, with a = 13.6230(9), b = 6.7421(5), c = 17.7508(12) Å, β = 106.001(1)°, V = 1567.20 Å3 and Z = 4. Whereas salt III crystallizes in triclinic system, space group P1, with a = 7.6919(10), b = 7.9218(10), c = 10.2230(13) Å, α = 81.909(2), β = 77.985(2), γ = 82.629(2)°, V = 600.05 Å3 and Z = 2. Protons were transferred from the picric acids to their corresponding bases, forming intermolecular N+-H · · · O-hydrogen bonds in the three salts. Salts I and II form planes, whereas salt III forms chains via N-H · · · O and C-H · · · O hydrogen bonds as their supramolecular assembly. Planes and chains in all these salts were interconnected through p · · · p interaction. The intermolecular interactions in the crystal structures were quantified and were analysed using Hirshfeld surface analysis.
- Subjects
PICRATES; SALT crystals; SURFACE analysis; INTERMOLECULAR interactions; MONOCLINIC crystal system
- Publication
Zeitschrift für Kristallographie. Crystalline Materials, 2018, Vol 233, Issue 1, p27
- ISSN
2194-4946
- Publication type
Article
- DOI
10.1515/zkri-2017-2082