Cocrystal of urea and imidazolidone: Formation of an unexpected 1-D substructure in a plausibly predictable cocrystal

Zvicka Deutsch, Joel Bernstein

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The preparation and crystal structure of a new cocrystal between urea and imidazolidone is reported. An uncharacteristic structural motif of urea molecules was identified and found to be exhibited by only one other urea-containing structure in the Cambridge Structural Database. A comparison is made between the two cocrystals through the use of graph set analysis. The fact that the two structures are of molecules with different H-bonding functionalities did not alter the hydrogen bonding topology but was manifested in slight geometric alterations. The overall structure is structurally dominated by the formation of an identical extended one-dimensional substructure of urea molecules which pack slightly differently, the second component playing the role of a linker. The importance of examining the extended structure, as opposed to only cell constants and space group, when searching for structural similarity, is illustrated. Crystal data: triclinic space group P1̄, a = 5.112(3) Å, b = 7.944(4) Å, c = 9.247(5) Å, α = 85.62(1)°, β = 74.92(1)°, γ = 75.35(9)°, V = 350.8(3) Å3, Z =2, Dcalc = 1.384 Mg/m3, μ = 0.112 mm-1, F(000) = 156, Θmin = 2.28 to 0 max = 26.36°, R1 = 0.0491, wR1 = 0.1607 observed data (I > 2σI) = 999, total = 1850, R(int) = 0.023, GOF = 1.13 for 132 parameters.

Original languageEnglish
Pages (from-to)3537-3542
Number of pages6
JournalCrystal Growth and Design
Volume8
Issue number10
DOIs
StatePublished - 1 Oct 2008

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics

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