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Solvent inclusion in the crystal structure of bis[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape
| Content Provider | Semantic Scholar |
|---|---|
| Author | Mohamed, Sharmarke |
| Copyright Year | 2016 |
| Abstract | Repeated attempts to crystallize 1-adamantane-methyl-amine hydro-chloride as an anhydrate failed but the salt was successfully crystallized as a solvate (2C11H20N+·2Cl-·0.5C4H8O2·H2O), with water and 1,4-dioxane playing a structural role in the crystal and engaging in hydrogen-bonding inter-actions with the cation and anion. Computational crystal-structure prediction was used to rationalize the solvent-inclusion behaviour of this salt by computing the solvent-accessible voids in the predicted low-energy structures for the anhydrate: the global lattice-energy minimum structure, which has the same packing of the ions as the solvate, has solvent-accessible voids that account for 3.71% of the total unit-cell volume and is 6 kJ mol-1 more stable than the next most stable predicted structure. |
| Starting Page | 1348 |
| Ending Page | 1352 |
| Page Count | 5 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://journals.iucr.org/e/issues/2016/09/00/hb7608/hb7608.pdf |
| PubMed reference number | 27920932v1 |
| Volume Number | 72 |
| Journal | Acta crystallographica. Section E, Crystallographic communications |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Amines Anions Benzalkonium Chloride 1.3 MG/ML Medicated Liquid Soap Cations Chloride Ion Computation (action) Crystal Structure Dioxane Glucose 500 MG/ML Injectable Solution Ions Pyschological Bonding kilojoule (kJ) |
| Content Type | Text |
| Resource Type | Article |
