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Crystal structure and Hirshfeld surface analysis of tri-aza-triborinotris[1,3,2]benzodi-aza-borole acetone disolvate.

Cole StreeterKraig A WheelerAshley N Lamm
Published in: Acta crystallographica. Section E, Crystallographic communications (2023)
The title compound, alternatively known as benzodi-aza-borole trimer, C 18 H 15 B 3 N 6 ·2C 3 H 6 O, at 100 K crystallizes in the triclinic system, space group P . The structure displays N-H⋯O hydrogen bonding connecting the main mol-ecule with the crystallization solvent. Disorder of the main mol-ecule is observed with occupancy factors refined to 0.8922 (14):0.1078 (14). The packing of the crystal shows a parallel-displaced atom-centered orientation with 3.30 (2) Å between the planes of the rings. In the solid state, the title compound is linked with weak C-H⋯π inter-actions, which is supported by Hirshfeld surface analysis.
Keyphrases
  • crystal structure
  • solid state
  • molecular dynamics
  • ionic liquid