Information card for entry 1549505

Structure parameters

• Formula: C36 H51 Fe N7 O5
• Calculated formula: C36 H51 Fe N7 O5
• SMILES: [Fe]123(OC(=O)C)N(c4ccccc4)C(=O)C[N]1(CC(=O)N2c1ccccc1)CC(=O)N3c1ccccc1.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC
• 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: 11.0981 ± 0.0003 Å
• b: 17.442 ± 0.0004 Å
• c: 19.3054 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3737.01 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No