Proposed crystal structure of carbadox, C11H10N4O4 (in EN)
A model for the crystal structure of carbadox has been generated and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Carbadox crystallizes in space groupP21(#4) witha= 13.8155(3),b= 21.4662(1),c= 16.3297(3) Å,β= 110.0931(7)°,V= 4548.10(3) Å3, andZ= 16. The crystal structure is characterized by approximately parallel stacking of the eight independent carbadox molecules parallel to thebc-plane. There are two different molecular configurations of the eight carbadox molecules; five are in the lower-energy configuration and three are in a ~10% higher-energy configuration. This arrangement likely achieves the lowest-energy crystalline packing via hydrogen bonding. Hydrogen bonds link the molecules both within and between the planes. Each of the amino groups forms a N–H⋯O hydrogen bond to an oxygen atom of the 1,4-dioxidoquinoxaline ring system of another molecule. The result is four pairs of hydrogen-bonded molecules, which form rings with graph setR2,2(14). Variation in specimen preparation can affect the preferred orientation of particles considerably. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-06CH11357
- OSTI ID:
- 2581379
- Journal Information:
- Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 2 Vol. 39; ISSN 0885-7156
- Publisher:
- Cambridge University PressCopyright Statement
- Country of Publication:
- United States
- Language:
- EN
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