Information card for entry 4306879

Structure parameters

• Formula: C46 H46 Fe4 N2 O10 P2 S4
• Calculated formula: C46 H46 Fe4 N2 O10 P2 S4
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3CN(C[S]1[Fe]23(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Fe]12(C#[O])(C#[O])[S]3CN(C[S]1[Fe]23(C#[O])(C#[O])C#[O])CCC)CCC
• 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: 10.9583 ± 0.0002 Å
• b: 11.2692 ± 0.0002 Å
• c: 12.8333 ± 0.0003 Å
• α: 104.378 ± 0.001°
• β: 93.111 ± 0.001°
• γ: 118.539 ± 0.001°
• Cell volume: 1320.5 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No