Information card for entry 4078139

Structure parameters

• Formula: C40 H36 Fe2 O5 P2 S2
• Calculated formula: C40 H36 Fe2 O5 P2 S2
• SMILES: [Fe]12([Fe]34([P](c5ccccc5)(c5ccccc5)CC[P]3(c3ccccc3)c3ccccc3)([S]1CC(OCc1ccccc1)C[S]24)C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Characterization, and Electrochemical Properties of Benzyloxy-Functionalized Diiron 1,3-Propanedithiolate Complexes Relevant to the Active Site of [FeFe]-Hydrogenases
• Authors of publication: Song, Li-Cheng; Gao, Wei; Luo, Xiang; Wang, Zhi-Xuan; Sun, Xiao-Jing; Song, Hai-Bin
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3324
• a: 11.158 ± 0.012 Å
• b: 22.76 ± 0.02 Å
• c: 14.644 ± 0.015 Å
• α: 90°
• β: 97.067 ± 0.014°
• γ: 90°
• Cell volume: 3691 ± 6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No