Information card for entry 2243125

Structure parameters

• Common name: Tetra-<i>n</i>-butylammonium orotate monohydrate
• Chemical name: Tetra-<i>n</i>-butylammonium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate monohydrate
• Formula: C21 H41 N3 O5
• Calculated formula: C21 H41 N3 O5
• Title of publication: Tetra-<i>n</i>-butylammonium orotate monohydrate: knowledge-based comparison of the results of accurate and lower-resolution analyses and a non-routine disorder refinement
• Authors of publication: Ara, Irene; Basdouri, Zeineb; Falvello, Larry R.; Graia, Mohsen; Guerra, Pablo; Tomás, Milagros
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1632 - 1637
• a: 10.0905 ± 0.0005 Å
• b: 14.8664 ± 0.0008 Å
• c: 16.1261 ± 0.0009 Å
• α: 90°
• β: 97.347 ± 0.005°
• γ: 90°
• Cell volume: 2399.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes