Information card for entry 1550522

Structure parameters

• Common name: tyraminium violurate
• Formula: C12 H14 N4 O5
• Calculated formula: C12 H14 N4 O5
• SMILES: O=C1NC(=O)C(=C([O-])N1)N=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: 13.2706 ± 0.0012 Å
• b: 7.651 ± 0.0003 Å
• c: 13.1269 ± 0.0009 Å
• α: 90°
• β: 102.097 ± 0.008°
• γ: 90°
• Cell volume: 1303.22 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.124
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No