Information card for entry 4322577

Structure parameters

• Formula: C23 H52 F6 Fe O9 P4 S2
• Calculated formula: C23 H48 F6 Fe O9 P4 S2
• SMILES: [Fe]12([P](CC[P]1(CC)CC)(CC)CC)([P](CC[P]2(CC)CC)(CC)CC)(C#[O])[OH2].FC(S(=O)(=O)[O-])(F)F.[O-]S(=O)(=O)C(F)(F)F.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: 21.5801 ± 0.0005 Å
• b: 10.3554 ± 0.0002 Å
• c: 20.1249 ± 0.0005 Å
• α: 90°
• β: 118.318 ± 0.001°
• γ: 90°
• Cell volume: 3959.12 ± 0.16 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1682
• Weighted residual factors for significantly intense reflections: 0.164
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No