Information card for entry 2108790

Structure parameters

• Formula: C3 H17 Al N2 O14 S2
• Calculated formula: C3 H17 Al N2 O14 S2
• SMILES: c1[nH]cc[nH+]1.[OH2][Al]([OH2])([OH2])([OH2])([OH2])[OH2].[O-]S(=O)(=O)[O-].O=S(=O)([O-])[O-]
• Title of publication: Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O
• Authors of publication: Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• a: 12.0026 ± 0.001 Å
• b: 6.7859 ± 0.0006 Å
• c: 9.1005 ± 0.0011 Å
• α: 90°
• β: 88.835 ± 0.009°
• γ: 90°
• Cell volume: 741.07 ± 0.13 ų
• Cell temperature: 290 ± 0.1 K
• Ambient diffraction temperature: 290 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes