Information card for entry 4321645

Structure parameters

• Formula: C2 H12 F6 Fe O12 S2
• Calculated formula: C2 H12 F6 Fe O12 S2
• SMILES: C(S(=O)(=O)[O-])(F)(F)F.[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Iron(II) Triflate Salts as Convenient Substitutes for Perchlorate Salts: Crystal Structures of [Fe(H2O)6](CF3SO3)2 and Fe(MeCN)4(CF3SO3)2
• Authors of publication: Karl S. Hagen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5867 - 5869
• a: 18.6643 ± 0.0019 Å
• b: 6.9289 ± 0.0008 Å
• c: 6.5958 ± 0.0009 Å
• α: 90°
• β: 104.917 ± 0.009°
• γ: 90°
• Cell volume: 824.24 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1106
• 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: No