Information card for entry 1549507

Structure parameters

• Formula: C38 H54 N10 O12 Zn
• Calculated formula: C38 H54 N10 O12 Zn
• SMILES: [Zn]123(OC(=O)C)[N](CC(=O)N1c1ccc(N(=O)=O)cc1)(CC(=O)N2c1ccc(N(=O)=O)cc1)CC(=O)N3c1ccc(N(=O)=O)cc1.O=C(N(C)C)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: 10.1375 ± 0.0008 Å
• b: 11.6574 ± 0.0009 Å
• c: 19.0003 ± 0.0015 Å
• α: 97.688 ± 0.002°
• β: 96.622 ± 0.002°
• γ: 103.818 ± 0.002°
• Cell volume: 2135.4 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0523
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No