Information card for entry 1549509

Structure parameters

• Formula: C34 H45 Fe N9 O11
• Calculated formula: C34 H45 Fe N9 O11
• SMILES: [Fe]123(N(C(=O)C[N]1(CC(=O)N3c1ccc(N(=O)=O)cc1)CC(=O)N2c1ccc(N(=O)=O)cc1)c1ccc(cc1)N(=O)=O)OC(=O)C.[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: 10.2009 ± 0.0003 Å
• b: 11.6975 ± 0.0003 Å
• c: 18.9343 ± 0.0005 Å
• α: 97.4707 ± 0.0009°
• β: 96.4933 ± 0.0009°
• γ: 104.418 ± 0.0009°
• Cell volume: 2144.57 ± 0.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No