Information card for entry 7717212

Structure parameters

• Formula: C48 H68 Fe6 N4 O26
• Calculated formula: C48 H54 Fe6 N4 O26
• Title of publication: Mechanistic insights into multimetal synergistic and electronic effects in a hexanuclear iron catalyst with a [Fe₃(μ₃-O)(μ₂-OH)]₂ core for enhanced water oxidation.
• Authors of publication: Shen, Zhi-Kai; Li, Kang; Li, Zi-Jian; Yuan, Yong-Jun; Guan, Jie; Zou, Zhigang; Yu, Zhen-Tao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 43
• Pages of publication: 17536 - 17546
• a: 11.422 ± 0.005 Å
• b: 11.621 ± 0.005 Å
• c: 12.693 ± 0.005 Å
• α: 86.546 ± 0.005°
• β: 72.856 ± 0.005°
• γ: 68.309 ± 0.005°
• Cell volume: 1493.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No