Information card for entry 1557659

Structure parameters

• Formula: C32 H40 Cl4 Fe2 N6 O10
• Calculated formula: C32 H40 Cl4 Fe2 N6 O10
• SMILES: c1cccc2[n]1[Fe]13([n]4ccccc4[C@@H]4[N]51[C@H]2OCC5(C[OH]3)CO4)(O[Fe]123([n]4ccccc4[C@@H]4[N]52[C@@H](OCC5(C[OH]3)CO4)c2cccc[n]12)Cl)Cl.[Cl-].O.O.[Cl-].O
• 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: 11.8719 ± 0.0006 Å
• b: 16.9617 ± 0.0008 Å
• c: 9.4064 ± 0.0005 Å
• α: 90°
• β: 102.136 ± 0.002°
• γ: 90°
• Cell volume: 1851.81 ± 0.16 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No