Orientational disorder in 4-chloronitrobenzene

Thomas, L. H., Cole, J. M. and Wilson, C. C. (2008) Orientational disorder in 4-chloronitrobenzene. Acta Crystallographica. Section C: Crystal Structure Communications, 64, O296-O302. (doi: 10.1107/S0108270108008998)

Abstract

The crystal structure of 4-chloronitrobenzene, C6H4ClNO2, a material that exhibits disorder in the solid state, is reexamined using multiple-temperature single-crystal X-ray diffraction. Our results show a marked improvement on previous crystal structure determinations and our comprehensive multiple temperature measurements help to rationalize the structural anomalies. 4-Chloronitrobenzene exhibits twofold orientational disorder of the NO2/Cl substituents, with the molecule lying across an inversion centre. There is also evidence of large thermal motion, which exists at all temperatures and reflects the presence of significant disorder in this material. The nitro group shows possible libration, with one O atom exhibiting larger thermal motion than the other across the whole temperature range. This is explained by a difference in hydrogen-bonding environment.

• Item Type: Articles
• Keywords: ABSORPTION CAMBRIDGE STRUCTURAL DATABASE CRYSTAL Crystal structure CRYSTAL-STRUCTURE DIFFERENCE DIFFRACTION disorder HELP hydrogen bonding MOLECULE NUCLEAR-QUADRUPOLE RESONANCE P-CHLORONITROBENZENE PENTACHLORONITROBENZENE PHASE SOLID-STATE STATE Structure SUBSTITUENTS TEMPERATURE TEMPERATURES X-RAY X-ray diffraction X-RAY-DIFFRACTION
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Wilson, Professor Charles
• Authors: Thomas, L. H., Cole, J. M., and Wilson, C. C.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Acta Crystallographica. Section C: Crystal Structure Communications
• Publisher: Wiley-Blackwell Publishing, Inc.
• ISSN: 0108-2701
• ISSN (Online): 1600-5759