Exploring the Crystal Structure Landscape of 3,5-Dinitrobenzoic Acid through Various Multicomponent Molecular Complexes

Matthew C. Scheepers; Andreas Lemmerer

doi:10.1021/acs.cgd.0c01217

Exploring the Crystal Structure Landscape of 3,5-Dinitrobenzoic Acid through Various Multicomponent Molecular Complexes

Matthew C. Scheepers, Andreas Lemmerer

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Seven new multicomponent crystals, including one hydrate, one solvate, one molecular salt, and four cocrystals, consisting of 3,5-dinitrobenzoic acid with various coformers were synthesized and presented. These coformers include 2-acetylpyridine, 3-cyanopyridine, flufenamic acid, dimethylaminobenzophenone, pyridoxine, theophylline, and thiourea. Both hydrogen-bonding and weaker intermolecular forces such as C-H···πbonding, π-hole, and π···πcontribute significantly to the overall packing scheme of each structure. Hirshfeld surfaces were used to identify these intermolecular forces. These structures were compared to those in the literature using the Cambridge Structural Database (CSD). These multicomponent crystals were characterized by single-crystal X-ray diffraction (SC-XRD) and differential scanning calorimetry (DSC).

Original language	English
Pages (from-to)	344-356
Number of pages	13
Journal	Crystal Growth and Design
Volume	21
Issue number	1
DOIs	https://doi.org/10.1021/acs.cgd.0c01217
State	Published - 6 Jan 2021
Externally published	Yes

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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10.1021/acs.cgd.0c01217

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abstract = "Seven new multicomponent crystals, including one hydrate, one solvate, one molecular salt, and four cocrystals, consisting of 3,5-dinitrobenzoic acid with various coformers were synthesized and presented. These coformers include 2-acetylpyridine, 3-cyanopyridine, flufenamic acid, dimethylaminobenzophenone, pyridoxine, theophylline, and thiourea. Both hydrogen-bonding and weaker intermolecular forces such as C-H···πbonding, π-hole, and π···πcontribute significantly to the overall packing scheme of each structure. Hirshfeld surfaces were used to identify these intermolecular forces. These structures were compared to those in the literature using the Cambridge Structural Database (CSD). These multicomponent crystals were characterized by single-crystal X-ray diffraction (SC-XRD) and differential scanning calorimetry (DSC).",

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N2 - Seven new multicomponent crystals, including one hydrate, one solvate, one molecular salt, and four cocrystals, consisting of 3,5-dinitrobenzoic acid with various coformers were synthesized and presented. These coformers include 2-acetylpyridine, 3-cyanopyridine, flufenamic acid, dimethylaminobenzophenone, pyridoxine, theophylline, and thiourea. Both hydrogen-bonding and weaker intermolecular forces such as C-H···πbonding, π-hole, and π···πcontribute significantly to the overall packing scheme of each structure. Hirshfeld surfaces were used to identify these intermolecular forces. These structures were compared to those in the literature using the Cambridge Structural Database (CSD). These multicomponent crystals were characterized by single-crystal X-ray diffraction (SC-XRD) and differential scanning calorimetry (DSC).

AB - Seven new multicomponent crystals, including one hydrate, one solvate, one molecular salt, and four cocrystals, consisting of 3,5-dinitrobenzoic acid with various coformers were synthesized and presented. These coformers include 2-acetylpyridine, 3-cyanopyridine, flufenamic acid, dimethylaminobenzophenone, pyridoxine, theophylline, and thiourea. Both hydrogen-bonding and weaker intermolecular forces such as C-H···πbonding, π-hole, and π···πcontribute significantly to the overall packing scheme of each structure. Hirshfeld surfaces were used to identify these intermolecular forces. These structures were compared to those in the literature using the Cambridge Structural Database (CSD). These multicomponent crystals were characterized by single-crystal X-ray diffraction (SC-XRD) and differential scanning calorimetry (DSC).

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Exploring the Crystal Structure Landscape of 3,5-Dinitrobenzoic Acid through Various Multicomponent Molecular Complexes

Abstract

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