FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2908790032> ?p ?o ?g. }

• W2908790032 endingPage "227" @default.
• W2908790032 startingPage "223" @default.
• W2908790032 abstract "The crystal structure of sodium rubidium hydrogen citrate, NaRbHC 6 H 5 O 7 or [NaRb(C 6 H 6 O 7 )] n , has been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. This compound is isostructural to NaKHC 6 H 5 O 7 . The Na atom is six-coordinate, with a bond-valence sum of 1.16. The Rb atom is eight-coordinate, with a bond-valence sum of 1.17. The distorted [NaO 6 ] octahedra share edges to form chains along the a -axis direction. The irregular [RbO 8 ] coordination polyhedra share edges with the [NaO 6 ] octahedra on either side of the chain, and share corners with other Rb atoms, resulting in triple chains along the a -axis direction. The most prominent feature of the structure is the chain along [111] of very short, very strong hydrogen bonds; the O...O distances are 2.426 and 2.398 Å. The Mulliken overlap populations in these hydrogen bonds are 0.140 and 0.143 electrons, which correspond to hydrogen-bond energies of about 20.3 kcal mol −1 . The crystal structure of sodium caesium hydrogen citrate, NaCsHC 6 H 5 O 7 or [NaCs(C 6 H 6 O 7 )] n , has also been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. The Na atom is six-coordinate, with a bond-valence sum of 1.15. The Cs atom is eight-coordinate, with a bond-valence sum of 0.97. The distorted trigonal–prismatic [NaO 6 ] coordination polyhedra share edges to form zigzag chains along the b- axis direction. The irregular [CsO 8 ] coordination polyhedra share edges with the [NaO 6 ] polyhedra to form layers parallel to the (101) plane, unlike the isolated chains in NaKHC 6 H 5 O 7 and NaRbHC 6 H 5 O 7 . A prominent feature of the structure is the chain along [100] of very short, very strong O—H...O hydrogen bonds; the refined O...O distances are 2.398 and 2.159 Å, and the optimized distances are 2.398 and 2.347 Å. The Mulliken overlap populations in these hydrogen bonds are 0.143 and 0.133 electrons, which correspond to hydrogen-bond energies about 20.3 kcal mol −1 ." @default.
• W2908790032 created "2019-01-25" @default.
• W2908790032 creator A5016205307 @default.
• W2908790032 creator A5061775583 @default.
• W2908790032 date "2019-01-18" @default.
• W2908790032 modified "2023-09-25" @default.
• W2908790032 title "Sodium rubidium hydrogen citrate, NaRbHC₆H₅O₇, and sodium caesium hydrogen citrate, NaCsHC₆H₅O₇: crystal structures and DFT comparisons" @default.
• W2908790032 cites W1970097496 @default.
• W2908790032 cites W1979368277 @default.
• W2908790032 cites W2005596689 @default.
• W2908790032 cites W2031158103 @default.
• W2908790032 cites W2031266723 @default.
• W2908790032 cites W2041315714 @default.
• W2908790032 cites W2052150308 @default.
• W2908790032 cites W2086510160 @default.
• W2908790032 cites W2115311713 @default.
• W2908790032 cites W2159680098 @default.
• W2908790032 cites W2232898689 @default.
• W2908790032 cites W2319902168 @default.
• W2908790032 cites W2794644341 @default.
• W2908790032 cites W2892732184 @default.
• W2908790032 doi "https://doi.org/10.1107/s205698901900063x" @default.
• W2908790032 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6362649" @default.
• W2908790032 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30800455" @default.
• W2908790032 hasPublicationYear "2019" @default.
• W2908790032 type Work @default.
• W2908790032 sameAs 2908790032 @default.
• W2908790032 citedByCount "5" @default.
• W2908790032 countsByYear W29087900322019 @default.
• W2908790032 countsByYear W29087900322020 @default.
• W2908790032 countsByYear W29087900322021 @default.
• W2908790032 crossrefType "journal-article" @default.
• W2908790032 hasAuthorship W2908790032A5016205307 @default.
• W2908790032 hasAuthorship W2908790032A5061775583 @default.
• W2908790032 hasBestOaLocation W29087900321 @default.
• W2908790032 hasConcept C112887158 @default.
• W2908790032 hasConcept C115624301 @default.
• W2908790032 hasConcept C149635348 @default.
• W2908790032 hasConcept C155860418 @default.
• W2908790032 hasConcept C168900304 @default.
• W2908790032 hasConcept C178213299 @default.
• W2908790032 hasConcept C178790620 @default.
• W2908790032 hasConcept C179104552 @default.
• W2908790032 hasConcept C185592680 @default.
• W2908790032 hasConcept C198819137 @default.
• W2908790032 hasConcept C205188671 @default.
• W2908790032 hasConcept C32909587 @default.
• W2908790032 hasConcept C41008148 @default.
• W2908790032 hasConcept C512968161 @default.
• W2908790032 hasConcept C517785266 @default.
• W2908790032 hasConcept C519659679 @default.
• W2908790032 hasConcept C526903357 @default.
• W2908790032 hasConcept C58312451 @default.
• W2908790032 hasConcept C8010536 @default.
• W2908790032 hasConceptScore W2908790032C112887158 @default.
• W2908790032 hasConceptScore W2908790032C115624301 @default.
• W2908790032 hasConceptScore W2908790032C149635348 @default.
• W2908790032 hasConceptScore W2908790032C155860418 @default.
• W2908790032 hasConceptScore W2908790032C168900304 @default.
• W2908790032 hasConceptScore W2908790032C178213299 @default.
• W2908790032 hasConceptScore W2908790032C178790620 @default.
• W2908790032 hasConceptScore W2908790032C179104552 @default.
• W2908790032 hasConceptScore W2908790032C185592680 @default.
• W2908790032 hasConceptScore W2908790032C198819137 @default.
• W2908790032 hasConceptScore W2908790032C205188671 @default.
• W2908790032 hasConceptScore W2908790032C32909587 @default.
• W2908790032 hasConceptScore W2908790032C41008148 @default.
• W2908790032 hasConceptScore W2908790032C512968161 @default.
• W2908790032 hasConceptScore W2908790032C517785266 @default.
• W2908790032 hasConceptScore W2908790032C519659679 @default.
• W2908790032 hasConceptScore W2908790032C526903357 @default.
• W2908790032 hasConceptScore W2908790032C58312451 @default.
• W2908790032 hasConceptScore W2908790032C8010536 @default.
• W2908790032 hasIssue "2" @default.
• W2908790032 hasLocation W29087900321 @default.
• W2908790032 hasLocation W29087900322 @default.
• W2908790032 hasLocation W29087900323 @default.
• W2908790032 hasLocation W29087900324 @default.
• W2908790032 hasLocation W29087900325 @default.
• W2908790032 hasOpenAccess W2908790032 @default.
• W2908790032 hasPrimaryLocation W29087900321 @default.
• W2908790032 hasRelatedWork W1694712486 @default.
• W2908790032 hasRelatedWork W1977297449 @default.
• W2908790032 hasRelatedWork W1990937919 @default.
• W2908790032 hasRelatedWork W2071348420 @default.
• W2908790032 hasRelatedWork W2096846473 @default.
• W2908790032 hasRelatedWork W2299789825 @default.
• W2908790032 hasRelatedWork W2949440781 @default.
• W2908790032 hasRelatedWork W2949733032 @default.
• W2908790032 hasRelatedWork W3011995077 @default.
• W2908790032 hasRelatedWork W3199586488 @default.
• W2908790032 hasVolume "75" @default.
• W2908790032 isParatext "false" @default.
• W2908790032 isRetracted "false" @default.
• W2908790032 magId "2908790032" @default.
• W2908790032 workType "article" @default.