Information card for entry 4513843

Structure parameters

• Formula: C36 H5 B F20 Fe2 O6 S2
• Calculated formula: C36 H5 B F20 Fe2 O6 S2
• SMILES: [Fe]123([H][Fe]41([S]2c1ccccc1[S]34)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Protonation/Reduction of Carbonyl-Rich Diiron Complexes and the Direct Observation of Triprotonated Species: Insights into the Electrocatalytic Mechanism of Hydrogen Formation
• Authors of publication: Liu, Yu-Chiao; Chu, Kai-Ti; Huang, Yi-Lan; Hsu, Cheng-Huey; Lee, Gene-Hsiang; Tseng, Mei-Chun; Chiang, Ming-Hsi
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2559
• a: 16.0418 ± 0.0006 Å
• b: 20.9445 ± 0.0008 Å
• c: 23.0959 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7759.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No