Information card for entry 1574548

Structure parameters

• Common name: 'tyraminium barbitalate acetonitrile ⟨1^+^/1^-^/1⟩\́
• Chemical name: 2-(4-Hydroxyphenyl)ethanaminium 5,5-diethyl-2,4,6-trioxotetrahydro-2<i>H</i>-pyrimidin-1-ide monohydrate
• Formula: C16.67 H24 N3.33 O4
• Calculated formula: C16.6667 H24.0002 N3.33333 O4
• Title of publication: Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective.
• Authors of publication: Grabowski, Szymon; Nowakowska, Klaudia; Butkiewicz, Helena; Hoser, Anna; Wesełucha-Birczyńska, Aleksandra; Seidler, Tomasz; Moskal, Paulina; Gryl, Marlena
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 3
• a: 17.23677 ± 0.00006 Å
• b: 17.23677 ± 0.00006 Å
• c: 62.5877 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16103.9 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No