Information card for entry 1569841

Structure parameters

• Formula: C43 H63 Cl Fe N7 O4
• Calculated formula: C43 H63 Cl Fe N7 O4
• SMILES: [Fe]123(Cl)N4C(=O)N(C)C(=O)N3[C@](C(=O)N1c1c(N2C(=O)[C@@]4(c2ccccc2)C)cccc1)(c1ccccc1)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[Fe]123(Cl)N4C(=O)N(C)C(=O)N3[C@@](C(=O)N1c1c(N2C(=O)[C@]4(c2ccccc2)C)cccc1)(c1ccccc1)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Highly regioselective oxidation of C-H bonds in water using hydrogen peroxide by a cytochrome P450 mimicking iron complex.
• Authors of publication: Jana, Sandipan; De, Puja; Dey, Chinmay; Dey, Somdatta Ghosh; Dey, Abhishek; Gupta, Sayam Sen
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 10515 - 10523
• a: 13.9731 ± 0.0005 Å
• b: 16.3251 ± 0.0005 Å
• c: 37.9097 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8647.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0389
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No