Teitl: Polymorphism in a Multicomponent Crystal System of Trimesic Acid and t‑Butylamine - data

Dyfyniad
Yan Y, Kariuki B, Hughes CE, et al. (2020). Polymorphism in a Multicomponent Crystal System of Trimesic Acid and t‑Butylamine - data. Cardiff University. https://doi.org/10.17035/d.2020.0112966517

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2020

Fformat y data: .xlsx, .cif, .raw

Meddalwedd ofynnol: Excel, Olex2, Bruker software "EVA"

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

DOI : 10.17035/d.2020.0112966517

DOI URL: http://doi.org/10.17035/d.2020.0112966517

Disgrifiad

Polymorphism in a multicomponent crystal system of trimesic acid (TMA) and t-butylamine (TBA) with stoichiometry (TMA)2(TBA)3 is reported, with the discovery and structural characterization of two polymorphs with rhombohedral and triclinic symmetries. In each polymorph, the TBA molecules exist as protonated cations, and the two independent TMA molecules are deprotonated by loss of a total of three protons (the specific protonation state of each TMA anion depends on the interpretation of hydrogen-bond disorder in the crystal structure). Both structures are based on sheets of TMA anions arranged in a hydrogen-bonded honeycomb network; these sheets are essentially planar in the rhombohedral polymorph but corrugated in the triclinic polymorph. The TBA cations are linked by hydrogen bonding to the TMA anions in this network, with the t-butyl groups occupying the void space within the honeycomb network and the regions of space between adjacent sheets. Periodic DFT-D calculations suggest that the rhombohedral polymorph is more energetically stable than the triclinic polymorph.

Data presented are the crystal structures (which include the single-crystal XRD data) for the two polymorphs, powder XRD data for form I and results from DFT-D calculations of the stabilities of the two forms.

Research results based upon these data are published at https://doi.org/10.1021/acs.cgd.0c00163