Information card for entry 4306878

Structure parameters

• Formula: C42 H36 Fe4 O10 P2 S4
• Calculated formula: C42 H36 Fe4 O10 P2 S4
• SMILES: C(#[O])[Fe]12(C#[O])([P](CC[P](c3ccccc3)(c3ccccc3)[Fe]34(C#[O])(C#[O])[S]5CCC[S]3[Fe]45(C#[O])(C#[O])C#[O])(c3ccccc3)c3ccccc3)[S]3CCC[S]1[Fe]23(C#[O])(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: 18.365 ± 0.005 Å
• b: 16.886 ± 0.004 Å
• c: 15.569 ± 0.004 Å
• α: 90°
• β: 104.217 ± 0.004°
• γ: 90°
• Cell volume: 4680 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No