2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions.
In: CrystEngComm, Jg. 23 (2021-05-07), Heft 17, S. 3099-3108
Online
academicJournal
Zugriff:
2,4-Diamino-6-phenyl-1,3,5-triazine-1-ium nitrate (LH)(NO 3 ) crystallises in the triclinic centrosymmetric space group P1¯ with an intriguing high number of crystallographically unique salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit. The organic cations and nitrate anions are combined into two similar H-bonded neutral tapes strengthening by 20 unique NH⋯O and NH⋯N hydrogen bonds each. Hydrogen bonds are ordered into a repeated sequence of homo- and hetero-synthons, R 2 2 (8)R 3 3 (10)R 2 2 (8)R 2 2 (8)R 2 4 (8)R 3 3 (10) as ring motifs. The paired cations form R 2 2 (8) ring motifs through base pairing of N–H⋯N hydrogen bonds. All other patterns include both cations and anions. In the crystal structure, the compromise between the tapes rigidity provided by the multiple directional H-bonds within the tapes and packing preferences is reached through the restricted internal rotation about the C–C bond joining the phenyl and triazine cycles in the 2,4-diamino-6-phenyl-1,3,5-triazine-1-ium cations. The decisive impact of NH⋯O(N) hydrogen bonds in the crystal stability and distribution of other types of intermolecular interactions was estimated by Hirshfeld surface analysis. The undertaken CSD overview for the metal-free L-based crystals reveals the exclusivity of the title compound from the viewpoint of the high reported Z′/Z′′ values and the number of unique hydrogen bonds. [ABSTRACT FROM AUTHOR]
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Titel: |
2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions.
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Autor/in / Beteiligte Person: | Caimac, Nicoleta ; Melnic, Elena ; Chisca, Diana ; Fonari, Marina S. |
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Zeitschrift: | CrystEngComm, Jg. 23 (2021-05-07), Heft 17, S. 3099-3108 |
Veröffentlichung: | 2021 |
Medientyp: | academicJournal |
ISSN: | 1466-8033 (print) |
DOI: | 10.1039/d1ce00313e |
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