Information card for entry 1543315

Structure parameters

• Formula: C38 H33 B Fe N6 O3
• Calculated formula: C38 H33 B Fe N6 O3
• SMILES: [Fe]123([n]4n(c(cc4c4ccccc4)C)[BH](n4[n]1c(c1ccccc1)cc4C)n1[n]2c(cc1C)c1ccccc1)[O]=C(C(=O)O3)c1ccccc1
• 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: 17.503 ± 0.0017 Å
• b: 10.588 ± 0.001 Å
• c: 36.844 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6828 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No