Information card for entry 4513842

Structure parameters

• Formula: C67 H16 B2 Cl2 F40 Fe4 O12 S4
• Calculated formula: C67 H16 B2 Cl2 F40 Fe4 O12 S4
• 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: 17.7344 ± 0.0005 Å
• b: 14.2966 ± 0.0004 Å
• c: 30.6824 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7779.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No