Information card for entry 4124634

Structure parameters

• Formula: C52 H48.5 Cl4 Fe2 N8 O9.25
• Calculated formula: C52 H48 Cl4 Fe2 N8 O9.25
• Title of publication: Iron Complexes of Square Planar Tetradentate Polypyridyl-Type Ligands as Catalysts for Water Oxidation.
• Authors of publication: Wickramasinghe, Lanka D.; Zhou, Rongwei; Zong, Ruifa; Vo, Pascal; Gagnon, Kevin J.; Thummel, Randolph P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 41
• Pages of publication: 13260 - 13263
• a: 12.8064 ± 0.0005 Å
• b: 13.949 ± 0.0005 Å
• c: 15.8844 ± 0.0006 Å
• α: 91.03 ± 0.002°
• β: 96.339 ± 0.002°
• γ: 116.243 ± 0.002°
• Cell volume: 2522.39 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.0333 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No