Information card for entry 4344937

Structure parameters

• Formula: C59 H55 B Fe N4 O3
• Calculated formula: C59 H55 B Fe N4 O3
• SMILES: [Fe]1234(OC(=O)C([OH]1)(c1ccccc1)c1ccccc1)[N](Cc1[n]2c(ccc1)C)(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)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: 16.5701 ± 0.0013 Å
• b: 11.8991 ± 0.001 Å
• c: 27.7929 ± 0.0018 Å
• α: 90°
• β: 119.643 ± 0.003°
• γ: 90°
• Cell volume: 4762.7 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No