Information card for entry 2108552

Structure parameters

• Formula: C5 H15 Fe N2 O12 S2
• Calculated formula: C5 H15 Fe N2 O12 S2
• SMILES: [Fe]([OH2])([OH2])([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)[O-].[nH+]1ccc(N)cc1
• Title of publication: The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]
• Authors of publication: Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 10.516 ± 0.004 Å
• b: 11.873 ± 0.004 Å
• c: 13.099 ± 0.004 Å
• α: 65.34 ± 0.03°
• β: 77.51 ± 0.03°
• γ: 68.73 ± 0.03°
• Cell volume: 1381 ± 0.9 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes