Information card for entry 4337722

Structure parameters

• Formula: C51 H47 B Fe N6 O4
• Calculated formula: C51 H47 B Fe N6 O4
• SMILES: [Fe]123([n]4n(c(c5ccccc5)cc4c4ccccc4)[BH](n4[n]1c(cc4c1ccccc1)c1ccccc1)n1[n]2c(c2ccccc2)cc1c1ccccc1)OC(=O)C([O]3C)(C)C.CO
• 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: 17.31 ± 0.004 Å
• b: 9.1759 ± 0.0019 Å
• c: 29.294 ± 0.006 Å
• α: 90°
• β: 95.267 ± 0.007°
• γ: 90°
• Cell volume: 4633.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No