Whole-molecule disorder of the Schiff base compound 4-chloro-N-(4-nitrobenzylidene)aniline: crystal structure and Hirshfeld surface analysis

Leela, Sundararaman and Subashini, Ashokkumar and Reji, Philip and Ramamurthi, Kandasami and Stoeckli-Evans, Helen (2020) Whole-molecule disorder of the Schiff base compound 4-chloro-N-(4-nitrobenzylidene)aniline: crystal structure and Hirshfeld surface analysis. ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 76.0. 417-+. ISSN 2056-9890

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Abstract

In the crystal of the title Schiff base compound, C13H9ClN2O2, [CNBA; systematic name: (E)-N-(4-chlorophenyl)-1-(4-nitrophenyl)methanimine], the CNBA molecule shows whole-molecule disorder (occupancy ratio 0.65:0.35), with the disorder components related by a twofold rotation about the shorter axis of the molecule. The aromatic rings are inclined to each other by 39.3 (5)degrees in the major component and by 35.7 (9)degrees in the minor component. In the crystal, C-H center dot center dot center dot O hydrogen bonds predominate in linking the major components, while weak C-H center dot center dot center dot Cl interactions predominate in linking the minor components. The result is the formation of corrugated layers lying parallel to the ac plane. The crystal packing was analysed using Hirshfeld surface analysis and compared with related structures.

Item Type: Article
Uncontrolled Keywords: crystal structure, Schiff bases, non-linear optical properties, disorder, hydrogen bonding, Hirshfeld surface analysis
Subjects: Material Science > Crystallography
Divisions: Engineering and Technology > Aarupadai Veedu Institute of Technology, Chennai, India > Biomedical Engineering
Depositing User: Unnamed user with email techsupport@mosys.org
Last Modified: 06 Feb 2026 07:14
URI: https://ir.vmrfdu.edu.in/id/eprint/7331

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