4-Amino-3,5-dichloropyridine
The title compound, C5H4Cl2N2, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H...N hydrogen bonding, forming supramolecular chains extending along the b-axis direction. These chains are interconnected by offset π–π stacki...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2024-11-01
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| Series: | IUCrData |
| Subjects: | |
| Online Access: | https://journals.iucr.org/paper?S2414314624011209 |
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| Summary: | The title compound, C5H4Cl2N2, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H...N hydrogen bonding, forming supramolecular chains extending along the b-axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified by Hirshfeld surface analysis, showing the significant contributions of Cl...H/H...Cl (40.1%), H...H (15.7%) and N...H / H...N (13.1%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing. |
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| ISSN: | 2414-3146 |