Information card for entry 4078136

Structure parameters

• Formula: C28 H28 Fe2 N2 O6 S2
• Calculated formula: C28 H28 Fe2 N2 O6 S2
• SMILES: [Fe]12([Fe]3([S]1CC(OCc1ccccc1)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])=C1N(C)C=CN1c1c(cc(cc1C)C)C
• 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: 12.827 ± 0.003 Å
• b: 13.963 ± 0.003 Å
• c: 17.082 ± 0.003 Å
• α: 90°
• β: 110.78 ± 0.03°
• γ: 90°
• Cell volume: 2860.4 ± 1.2 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: 0.0662
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No