Information card for entry 4338302

Structure parameters

• Formula: C60 H70 B Fe N5 O2
• Calculated formula: C60 H70 B Fe N5 O2
• SMILES: [Fe]1234([n]5c(C[N]1(Cc1[n]3c(ccc1)C)Cc1[n]2c(C)ccc1)cccc5C)[NH2]c1cc(cc(c1O4)C(C)(C)C)C(C)(C)C.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.OC
• Title of publication: Reactivity of Biomimetic Iron(II)-2-aminophenolate Complexes toward Dioxygen: Mechanistic Investigations on the Oxidative C-C Bond Cleavage of Substituted 2-Aminophenols.
• Authors of publication: Chakraborty, Biswarup; Bhunya, Sourav; Paul, Ankan; Paine, Tapan Kanti
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4899 - 4912
• a: 22.532 ± 0.003 Å
• b: 10.9637 ± 0.0015 Å
• c: 22.47 ± 0.003 Å
• α: 90°
• β: 108.98 ± 0.004°
• γ: 90°
• Cell volume: 5249.1 ± 1.2 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: 0.0634
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No