Information card for entry 1549502

Structure parameters

• Formula: C56 H60 Fe2 N16 O19
• Calculated formula: C56 H60 Fe2 N16 O19
• SMILES: [Fe]123(O/C(=N\c4ccc(N(=O)=O)cc4)C[N]3(CC(=O)N1c1ccc(N(=O)=O)cc1)CC(=O)N2c1ccc(N(=O)=O)cc1)O[Fe]123OC(=N\c4ccc(N(=O)=O)cc4)/C[N]3(CC(=O)N1c1ccc(N(=O)=O)cc1)CC(=O)N2c1ccc(N(=O)=O)cc1.[N+](C)(C)(C)C.[N+](C)(C)(C)C
• Title of publication: Deciphering the mechanism of O₂ reduction with electronically tunable non-heme iron enzyme model complexes.
• Authors of publication: Surendhran, Roshaan; D'Arpino, Alexander A; Sciscent, Bao Y.; Cannella, Anthony F.; Friedman, Alan E.; MacMillan, Samantha N.; Gupta, Rupal; Lacy, David C.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5773 - 5780
• a: 11.359 ± 0.0005 Å
• b: 11.8525 ± 0.0005 Å
• c: 13.7993 ± 0.0006 Å
• α: 68.492 ± 0.004°
• β: 83.722 ± 0.004°
• γ: 66.929 ± 0.004°
• Cell volume: 1588.95 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No