Information card for entry 4337723

Structure parameters

• Formula: C54 H43 B Cl2 Fe N6 O4
• Calculated formula: C54 H43 B Cl2 Fe N6 O4
• SMILES: [Fe]12(OC(=O)C(O)c3ccccc3)([OH2])[n]3n(c(c4ccccc4)cc3c3ccccc3)[BH](n3[n]1c(cc3c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Reactivity of an Iron-Oxygen Oxidant Generated upon Oxidative Decarboxylation of Biomimetic Iron(II) α-Hydroxy Acid Complexes.
• Authors of publication: Paria, Sayantan; Chatterjee, Sayanti; Paine, Tapan Kanti
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2810 - 2821
• a: 10.0685 ± 0.0011 Å
• b: 35.818 ± 0.004 Å
• c: 15.7399 ± 0.0013 Å
• α: 90°
• β: 123.364 ± 0.005°
• γ: 90°
• Cell volume: 4740.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0759
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No