Solid State Interconversion of Tetra(2-pyridyl)pyrazine Polymorphs

Rosa D. Bailey#; M. Grabarczyk##; T. W. Hanks##; Elaine M. Newton#; William. T. Pennington# Department of Chemistry, Hunter Chemistry Laboratories, Clemson University, Clemson, S.C. 29431 and Department of Chemistry, Furman University, Greenville, S.C. 29613.

Supplementary Material

The following links download gif files of supplementary crystallographic data for the tetragonal and monoclinic crystalline forms of tetra(2-pyridyl)pyrazine

Experimental Details for X-ray data collection

Table S1: General Crystal Data

Table S2: Atomic Coordinates and Isotropic Displacement Coefficients (Tetragonal)

Table S3: Atomic Coordinates and Isotropic Displacement Coefficients (Monoclinic)

Table S4a: Bond Distances

Table S4b: Bond Angles

Table S4c: Bond Angles (cont)

Table S5: Crystallographic Data (Tetragonal)

Table S6: Crystallographic Data (Monoclinic)

Table S7: Anisotropic Displacement Coefficients

Figure S1: Powder diffraction pattern for tetragonal tpp

Figure S2: Powder diffraction pattern for monoclinic tpp

Figure S3: Comparison of tetragonal tpp and dpq (ref 4b)

Figure S4: Comparison of monoclinic tpp, dpq (ref 12) and dpp (ref 11)

Figure S5: Comparison of powder diffraction spectra for (a) tetragonal crystals after heating through phase change, and (b) pure monoclinic tpp.

Figure S6: Powder diffraction spectra for (a) tpp· I2 crystallized from chloroform; (b) tpp· I2 prepared by solid-state reaction using tetragonal crystals; (c) tpp· I2 prepared by solid-state reaction using monoclinic crystals; (d) tpp· I2 crystallized from methylene chloride.
Figure S7: tpp· I2 Powder diffraction spectra of tpp· I2 monitored over time after being opened to the atmosphere: (a) t=0.0; (b) 4 hrs; (c) 15 hrs; (d) 17 hrs; (e) 38 hrs; (f) pure tetragonal crystals.
Figure S8: DSC data of tetragonal to monoclinic phase change.

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