Information card for entry 7127754

Structure parameters

• Formula: C24 H38 F3 Fe N3 O6 S
• Calculated formula: C24 H38 F3 Fe N3 O6 S
• SMILES: S(=O)(=O)(O[Fe]123(OC(=O)C(=[O]2)c2ccccc2)[N]2(CC[N]1(C(C)C)CC[N]3(C(C)C)CC2)C(C)C)C(F)(F)F
• Title of publication: Catalytic O₂ activation with synthetic models of α-ketoglutarate dependent oxygenases.
• Authors of publication: Sánchez-Eguía, Brenda N; Serrano-Plana, Joan; Company, Anna; Costas, Miquel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 92
• Pages of publication: 14369 - 14372
• a: 9.1103 ± 0.0009 Å
• b: 9.944 ± 0.001 Å
• c: 15.5023 ± 0.0016 Å
• α: 77.338 ± 0.002°
• β: 89.422 ± 0.002°
• γ: 88.622 ± 0.002°
• Cell volume: 1369.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No