Information card for entry 4344940

Structure parameters

• Formula: C57 H53 B Fe N4 O4
• Calculated formula: C57 H53 B Fe N4 O4
• SMILES: [Fe]123(OC(=O)C(c4ccccc4)(c4ccccc4)O)([n]4c(cccc4)C[N]3(Cc3cccc[n]13)Cc1[n]2cccc1)[OH]C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reductive Activation of O2 by Non-Heme Iron(II) Benzilate Complexes of N4 Ligands: Effect of Ligand Topology on the Reactivity of O2-Derived Oxidant.
• Authors of publication: Chakraborty, Biswarup; Jana, Rahul Dev; Singh, Reena; Paria, Sayantan; Paine, Tapan Kanti
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 359 - 371
• a: 18.6143 ± 0.0014 Å
• b: 10.9186 ± 0.0009 Å
• c: 25.1226 ± 0.0019 Å
• α: 90°
• β: 108.418 ± 0.002°
• γ: 90°
• Cell volume: 4844.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No