Information card for entry 4322578

Structure parameters

• Formula: C58 H124 Ag2 F18 Fe2 O22 P10 S6
• Calculated formula: C58 H124 Ag2 F18 Fe2 O22 P10 S6
• SMILES: C(#[O])[Fe]12([OH2])([P](CC[P]1(CC)CC)(CC)CC)[P](CC[P]2(CC)CC)(CC)CC.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)O[Ag]([P](CC[P]([Ag](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(CC)CC)(CC)CC)OS(=O)(=O)C(F)(F)F.C(#[O])[Fe]12([OH2])([P](CC[P]1(CC)CC)(CC)CC)[P](CC[P]2(CC)CC)(CC)CC.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Acidic Dicationic Iron(II) Dihydrogen Complexes and Compounds Related by H2 Substitution
• Authors of publication: Shaun E. Landau; Robert H. Morris; Alan J. Lough
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 6060 - 6068
• a: 16.6339 ± 0.0006 Å
• b: 14.706 ± 0.0005 Å
• c: 19.0563 ± 0.0006 Å
• α: 90°
• β: 94.328 ± 0.002°
• γ: 90°
• Cell volume: 4648.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No