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Crystal structure of meglumine diatrizoate, (C7H18NO5)(C11H8I3N2O4).
- Source :
- Powder Diffraction; Sep2023, Vol. 38 Issue 3, p185-193, 9p
- Publication Year :
- 2023
-
Abstract
- The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Meglumine diatrizoate crystallizes in space group P2<subscript>1</subscript> (#4) with a = 10.74697(4), b = 6.49364(2), c = 18.52774(7) Å, β = 90.2263(3), V = 1292.985(5) Å<superscript>3</superscript>, and Z = 2. Two different crystal structures, which yielded essentially identical refinement residuals and positions of the non-H atoms, were obtained. The differences were in the H atom positions and the hydrogen bonding. One structure was 123.0 kJ/mol/cell lower in energy than the other and was adopted for the final description. The crystal structure consists of alternating double layers of cations and anions along the c -axis. The hydrogen bonds link the cations and anions into a three-dimensional framework. Each of the hydrogen atoms on the ammonium nitrogen of the cation acts as a donor in a strong N–H⋯O hydrogen bond. One of these is to a hydroxyl group of another cation, and the other is to the carboxylate group of the anion. Each of the amide nitrogen atoms of the anion forms a strong N–H⋯O intermolecular hydrogen bond, one to a carbonyl and the other to a carboxylate group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®). [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 08857156
- Volume :
- 38
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Powder Diffraction
- Publication Type :
- Academic Journal
- Accession number :
- 173554221
- Full Text :
- https://doi.org/10.1017/S0885715623000180