Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5
The crystal structure of disodium hydrogen citrate sesquihydrate, 2Na2+·C6H6O72−·1.5H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrate anions, four s...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2016-07-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989016009014 |
| _version_ | 1818959477688238080 |
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| author | Alagappa Rammohan Amy A. Sarjeant James A. Kaduk |
| author_facet | Alagappa Rammohan Amy A. Sarjeant James A. Kaduk |
| author_sort | Alagappa Rammohan |
| collection | DOAJ |
| description | The crystal structure of disodium hydrogen citrate sesquihydrate, 2Na2+·C6H6O72−·1.5H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrate anions, four sodium cations and three water molecules. The coordination polyhedra of the cations (three with a coordination number of six, one with seven) share edges to form isolated 8-rings. The un-ionized terminal carboxylic acid groups form very strong hydrogen bonds to non-coordinating O atoms, with O...O distances of 2.46 Å. |
| first_indexed | 2024-12-20T11:42:16Z |
| format | Article |
| id | doaj.art-18bc371cc70c42d1ab3ff699b4416eda |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-20T11:42:16Z |
| publishDate | 2016-07-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-18bc371cc70c42d1ab3ff699b4416eda2022-12-21T19:41:58ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902016-07-0172794394610.1107/S2056989016009014vn2112Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5Alagappa Rammohan0Amy A. Sarjeant1James A. Kaduk2Atlantic International University, Honolulu HI , USADepartment of Chemistry, Northwestern University, Evanston IL, USAIllinois Institute of Technology, Department of Chemistry, 3101 S. Dearborn St., Chicago IL 60616, USAThe crystal structure of disodium hydrogen citrate sesquihydrate, 2Na2+·C6H6O72−·1.5H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrate anions, four sodium cations and three water molecules. The coordination polyhedra of the cations (three with a coordination number of six, one with seven) share edges to form isolated 8-rings. The un-ionized terminal carboxylic acid groups form very strong hydrogen bonds to non-coordinating O atoms, with O...O distances of 2.46 Å.http://scripts.iucr.org/cgi-bin/paper?S2056989016009014crystal structuredensity functional theorycitratesodium |
| spellingShingle | Alagappa Rammohan Amy A. Sarjeant James A. Kaduk Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5 Acta Crystallographica Section E: Crystallographic Communications crystal structure density functional theory citrate sodium |
| title | Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5 |
| title_full | Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5 |
| title_fullStr | Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5 |
| title_full_unstemmed | Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5 |
| title_short | Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5 |
| title_sort | disodium hydrogen citrate sesquihydrate na2hc6h5o7 h2o 1 5 |
| topic | crystal structure density functional theory citrate sodium |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989016009014 |
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