Information card for entry 1557658

Structure parameters

• Formula: C36 H46 Cl10 Fe4 N6 O9
• Calculated formula: C36 H46 Cl10 Fe4 N6 O9
• SMILES: c1cccc2[n]1[Fe]13([n]4ccccc4[C@@H]4[N]51[C@H]2OCC5(C[OH]3)CO4)(Cl)O[Fe]123([n]4ccccc4[C@@H]4[N]52[C@@H](OCC5(C[OH]3)CO4)c2cccc[n]12)Cl.OCC.[Cl-][Fe](Cl)(Cl)Cl.OCC.[Cl-][Fe](Cl)(Cl)Cl
• Title of publication: A dinuclear iron complex as an efficient electrocatalyst for homogeneous water oxidation reaction
• Authors of publication: Karim, Suhana; Chakraborty, Aratrika; Samanta, Debabrata; Zangrando, Ennio; Ghosh, Totan; Das, Debasis
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 2830 - 2837
• a: 13.612 ± 0.003 Å
• b: 13.537 ± 0.002 Å
• c: 14.409 ± 0.003 Å
• α: 90°
• β: 109.931 ± 0.006°
• γ: 90°
• Cell volume: 2496.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No