Information card for entry 2018074

Structure parameters

• Common name: ferric sulfate trihydrate
• Chemical name: diiron(III) trisulfate trihydrate
• Formula: Fe2 H6 O15 S3
• Calculated formula: Fe2 H6 O15 S3
• SMILES: [Fe]12([OH2])([OH2])OS(=O)(=O)O[Fe]3([OH2])(OS(=[O]4)(=O)O1)OS(=O)(=O)O[Fe]15([OH2])([OH2])OS(=[O]3)(=[O]3)O[Fe]46([OH2])(OS(=O)(=O)O1)OS(=O)(=[O]2)O[Fe]12([OH2])([OH2])OS(=O)(=O)O[Fe]34([OH2])(OS(=[O]5)(=[O]3)O1)OS(=O)(=O)O[Fe]1([OH2])([OH2])OS(=[O]4)(=[O]6)O[Fe]3([OH2])(OS(=O)(=O)O1)OS(=O)(O2)=O
• Title of publication: Synthetic ferric sulfate trihydrate, Fe~2~(SO~4~)~3~·3H~2~O, a new ferric sulfate salt
• Authors of publication: Xu, Wenqian; Parise, John B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: i30 - i32
• a: 11.281 ± 0.003 Å
• b: 6.336 ± 0.002 Å
• c: 16.278 ± 0.005 Å
• α: 90°
• β: 102.676 ± 0.008°
• γ: 90°
• Cell volume: 1135.1 ± 0.6 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes