Information card for entry 4078783

Structure parameters

• Formula: C27 H21 Fe2 O6 P S2
• Calculated formula: C27 H21 Fe2 O6 P S2
• SMILES: [Fe]12([Fe]3([P](c4ccccc4)(c4ccccc4)c4ccc(cc4)C=O)([S]1CCC[S]23)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Structural Characterization, and Properties of Some Functionalized Phosphine-Containing Diiron Complexes As Models for the Active Site of [FeFe]-Hydrogenases
• Authors of publication: Song, Li-Cheng; Wang, Liang-Xing; Jia, Guo-Jun; Li, Qian-Li; Ming, Jiang-Bo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5081
• a: 8.523 ± 0.005 Å
• b: 17.128 ± 0.009 Å
• c: 18.972 ± 0.011 Å
• α: 90°
• β: 95.871 ± 0.005°
• γ: 90°
• Cell volume: 2755 ± 3 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: 0.07
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No