{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["71(Pt 5)"],"submitter":["Rivera A"],"pubmed_abstract":["The structure of the 1:2 co-crystalline adduct C8H16N4·2C6H5BrO, (I), from the solid-state reaction of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane (TATD) and 4-bromo-phenol, has been determined. The asymmetric unit of the title co-crystalline adduct comprises a half mol-ecule of aminal cage polyamine plus a 4-bromo-phenol mol-ecule. A twofold rotation axis generates the other half of the adduct. The primary inter-species association in the title compound is through two inter-molecular O-H⋯N hydrogen bonds. In the crystal, the adducts are linked by weak non-conventional C-H⋯O and C-H⋯Br hydrogen bonds, giving a two-dimensional supra-molecular structure parallel to the bc plane."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["463-5"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC4420134"],"repository":["biostudies-literature"],"pubmed_title":["Crystal structure of the co-crystalline adduct 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane (TATD)-4-bromo-phenol (1/2)."],"pmcid":["PMC4420134"],"pubmed_authors":["Rojas JJ","Bolte M","Rios-Motta J","Rivera A","Uribe JM"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure of the co-crystalline adduct 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane (TATD)-4-bromo-phenol (1/2).","description":"The structure of the 1:2 co-crystalline adduct C8H16N4·2C6H5BrO, (I), from the solid-state reaction of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane (TATD) and 4-bromo-phenol, has been determined. The asymmetric unit of the title co-crystalline adduct comprises a half mol-ecule of aminal cage polyamine plus a 4-bromo-phenol mol-ecule. A twofold rotation axis generates the other half of the adduct. The primary inter-species association in the title compound is through two inter-molecular O-H⋯N hydrogen bonds. In the crystal, the adducts are linked by weak non-conventional C-H⋯O and C-H⋯Br hydrogen bonds, giving a two-dimensional supra-molecular structure parallel to the bc plane.","dates":{"release":"2015-01-01T00:00:00Z","publication":"2015 May","modification":"2025-04-27T00:57:02.953Z","creation":"2019-03-27T01:51:01Z"},"accession":"S-EPMC4420134","cross_references":{"pubmed":["25995856"],"doi":["10.1107/S2056989015006684"]}}