Information card for entry 4306881

Structure parameters

• Formula: C25 H25 Fe2 O4 P2 S2
• Calculated formula: C33 H28 Fe2 O5 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)CP(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Binuclear Iron-Sulfur Complexes with Bidentate Phosphine Ligands as Active Site Models of Fe-Hydrogenase and Their Catalytic Proton Reduction
• Authors of publication: Weiming Gao; Jesper Ekström; Jianhui Liu; Changneng Chen; Lars Eriksson; Linhong Weng; Björn Åkermark; Licheng Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1981 - 1991
• a: 9.848 ± 0.001 Å
• b: 14.3088 ± 0.0015 Å
• c: 23.615 ± 0.002 Å
• α: 90.027 ± 0.008°
• β: 90.938 ± 0.008°
• γ: 89.991 ± 0.008°
• Cell volume: 3327.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2303
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No