Information card for entry 1549503

Structure parameters

• Formula: C38 H51 Co N11 O11
• Calculated formula: C38 H51 Co N11 O11
• SMILES: [Co]123(OC(=O)C)N(c4ccc(N(=O)=O)cc4)C(=O)C[N]2(CC(=O)N3c2ccc(N(=O)=O)cc2)CC(=O)N1c1ccc(cc1)N(=O)=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC.CC#N
• 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: 11.8093 ± 0.0012 Å
• b: 19.833 ± 0.002 Å
• c: 18.2984 ± 0.0017 Å
• α: 90°
• β: 93.921 ± 0.003°
• γ: 90°
• Cell volume: 4275.7 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No