Trisodium citrate, Na3(C6H5O7)
The crystal structure of anhydrous trisodium citrate, Na3(C6H5O7), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory (DFT). There are two independent five-coordinate Na+ and one six-coordinate Na+ cations in the asymmetric unit...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2016-06-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989016007453 |
| Summary: | The crystal structure of anhydrous trisodium citrate, Na3(C6H5O7), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory (DFT). There are two independent five-coordinate Na+ and one six-coordinate Na+ cations in the asymmetric unit. The [NaO5] and [NaO6] polyhedra share edges and corners to form a three-dimensional framework. There are channels parallel to the a and b axes in which the remainder of the citrate anions reside. The only hydrogen bonds are an intramolecular one between the hydroxy group and one of the terminal carboxylate O atoms and an intermolecular one between a methylene group and the hydroxyl O atom. |
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| ISSN: | 2056-9890 |