000168242 001__ 168242 000168242 005__ 20260130124311.0 000168242 0247_ $$2doi$$a10.1107/S2056989019013380 000168242 0248_ $$2sideral$$a115881 000168242 037__ $$aART-2019-115881 000168242 041__ $$aeng 000168242 100__ $$0(orcid)0000-0002-5881-9698$$aAra, I.$$uUniversidad de Zaragoza 000168242 245__ $$aTetra-n-butylammonium orotate monohydrate: Knowledge-based comparison of the results of accurate and lower-resolution analyses and a non-routine disorder refinement 000168242 260__ $$c2019 000168242 5060_ $$aAccess copy available to the general public$$fUnrestricted 000168242 5203_ $$aThe title hydrated molecular salt (systematic name: tetra-n-butylammonium 2, 6-dioxo-1, 2, 3, 6-tetrahydropyrimidine-4-carboxylate monohydrate), C16H36N+·C5H3N2O4-·H2O, crystallizes with N-H..O and O-H..O hydrogen-bonded double-stranded antiparallel ribbons consisting of the hydrophilic orotate monoanions and water molecules, separated by the bulky hydrophobic cations. The hydrophobic and hydrophilic regions of the structure are joined by weaker non-classical C-H..O hydrogen bonds. An accurate structure analysis conducted at T = 100 K is compared to a lower-resolution less accurate determination using data measured at T = 295 K. The results of both analyses are evaluated using a knowledge-based approach, and it is found that the less accurate room-temperature structure analysis provides geometric data that are similar to those derived from the accurate low-temperature analysis, with both sets of results consistent with previously analyzed structures. A minor disorder of one methyl group in the cation at low temperature was found to be slightly more complex at room temperature; while still involving a minor fraction of the structure, the disorder at room temperature was found to require a non-routine treatment, which is described in detail. 000168242 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E11-17R$$9info:eu-repo/grantAgreement/ES/MCIU-FEDER/PGC2018-093451-B-I00$$9info:eu-repo/grantAgreement/ES/MCIU/MAT2015-68200-C2-1-P 000168242 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttps://creativecommons.org/licenses/by/4.0/deed.es 000168242 592__ $$a0.179$$b2019 000168242 593__ $$aChemistry (miscellaneous)$$c2019$$dQ3 000168242 593__ $$aMaterials Science (miscellaneous)$$c2019$$dQ3 000168242 593__ $$aCondensed Matter Physics$$c2019$$dQ4 000168242 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000168242 700__ $$aBasdouri, Z. 000168242 700__ $$0(orcid)0000-0002-0444-996X$$aFalvello, L.R.$$uUniversidad de Zaragoza 000168242 700__ $$aGraia, M. 000168242 700__ $$aGuerra, P. 000168242 700__ $$aTomás, M. 000168242 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica 000168242 773__ $$gE75 (2019), 1632-1637$$tActa Crystallographica Section E: Crystallographic Communications$$x2056-9890 000168242 8564_ $$s1189331$$uhttps://zaguan.unizar.es/record/168242/files/texto_completo.pdf$$yVersión publicada 000168242 8564_ $$s2200274$$uhttps://zaguan.unizar.es/record/168242/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000168242 909CO $$ooai:zaguan.unizar.es:168242$$particulos$$pdriver 000168242 951__ $$a2026-01-30-12:20:31 000168242 980__ $$aARTICLE