Information card for entry 4306884

Structure parameters

• Formula: C34 H33 Fe2 N O4 P2 S2
• Calculated formula: C34 H33 Fe2 N O4 P2 S2
• SMILES: [Fe]123([Fe]4([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]2CN(CCC)C[S]34)(C#[O])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: 21.5441 ± 0.001 Å
• b: 9.7792 ± 0.0004 Å
• c: 16.8278 ± 0.0007 Å
• α: 90°
• β: 98.837 ± 0.003°
• γ: 90°
• Cell volume: 3503.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No