Information card for entry 7700840

Structure parameters

• Formula: C28 H16 Cl0 Fe2 N0 O12 S2
• Calculated formula: C28 H16 Fe2 O12 S2
• Title of publication: Proton-coupled electron transfer in the reduction of diiron hexacarbonyl complexes and its enhancement on the electrocatalytic reduction of protons by a pendant basic group.
• Authors of publication: Zhong, Wei; Wu, Li; Jiang, Weidong; Li, Yulong; Mookan, Natarajan; Liu, Xiaoming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 36
• Pages of publication: 13711 - 13718
• a: 12.04 ± 0.002 Å
• b: 17.033 ± 0.003 Å
• c: 15.155 ± 0.003 Å
• α: 90°
• β: 101.646 ± 0.002°
• γ: 90°
• Cell volume: 3044 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1125
• 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: No
• Has Fobs: No