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Crystal structure and Hirshfeld surface analysis of 2,6-di-iodo-4-nitro-toluene and 2,4,6-tri-bromo-toluene.

ABSTRACT: The title compounds, 2,6-di-iodo-4-nitro-toluene (DINT, C7H5I2NO2) and 2,4,6-tri-bromo-toluene (TBT, C7H5Br3,), are tris-ubstituted toluene mol-ecules. Both mol-ecules are planar, only the H atoms of the methyl group, and the nitro group in DINT, deviate significantly from the plane of the benzene ring. In the crystals of both compounds, mol-ecules stack in columns up the shortest crystallographic axis, viz. the a axis in DINT and the b axis in TBT. In the crystal of DINT, mol-ecules are linked via short N-O?I contacts, forming chains along [100]. In TBT, mol-ecules are linked by C-H?Br hydrogen bonds, forming chains along [010]. Hirshfeld surface analysis was used to explore the inter-molecular contacts in the crystals of both DINT and TBT.

SUBMITTER: Medjroubi ML

PROVIDER: S-EPMC7405584 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 2,6-di-iodo-4-nitro-toluene and 2,4,6-tri-bromo-toluene.

Medjroubi Mohamed Larbi ML Boudjada Ali A Hamdouni Noudjoud N Brihi Ouarda O Jeannin Olivier O Meinnel Jean J

Acta crystallographica. Section E, Crystallographic communications 20200731 Pt 8

The title compounds, 2,6-di-iodo-4-nitro-toluene (DINT, C7H5I2NO2) and 2,4,6-tri-bromo-toluene (TBT, C7H5Br3,), are tris-ubstituted toluene mol-ecules. Both mol-ecules are planar, only the H atoms of the methyl group, and the nitro group in DINT, deviate significantly from the plane of the benzene ring. In the crystals of both compounds, mol-ecules stack in columns up the shortest crystallographic axis, viz. the ...[more]

PMID: 32844035

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