Information card for entry 1550521

Structure parameters

• Common name: tyraminium violurate
• Chemical name: '2-(4-hydroxyphenyl)ethanaminium [(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)amino]oxidanide'
• Formula: C12 H14 N4 O5
• Calculated formula: C12 H14 N4 O5
• SMILES: O=C1NC(=O)NC([O-])=C1N=O.Oc1ccc(cc1)CC[NH3+]
• Title of publication: Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate
• Authors of publication: Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• a: 6.8711 ± 0.0013 Å
• b: 15.119 ± 0.002 Å
• c: 11.884 ± 0.002 Å
• α: 90°
• β: 91.858 ± 0.016°
• γ: 90°
• Cell volume: 1233.9 ± 0.4 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 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: 0.1865
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No