Information card for entry 1543316

Structure parameters

• Formula: C47 H42 B Fe N8 O2
• Calculated formula: C47 H42 B Fe N8 O2
• SMILES: [Fe]12(OC(=O)c3ccccc3)([n]3n(c(C)cc3c3ccccc3)[BH](n3[n]1c(c1ccccc1)cc3C)n1[n]2c(c2ccccc2)cc1C)n1nc(c2ccccc2)cc1C
• Title of publication: Aerobic alcohol oxidation and oxygen atom transfer reactions catalyzed by a nonheme iron(ii)‒α-keto acid complex
• Authors of publication: Sheet, Debobrata; Paine, Tapan Kanti
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5322
• a: 12.6392 ± 0.0006 Å
• b: 12.6903 ± 0.0006 Å
• c: 16.0016 ± 0.0007 Å
• α: 67.251 ± 0.001°
• β: 75.265 ± 0.001°
• γ: 79.591 ± 0.001°
• Cell volume: 2279.31 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No