Information card for entry 1549501

Structure parameters

• Formula: C70 H95 Fe2 N17 O23
• Calculated formula: C70 H95 Fe2 N17 O23
• 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: 12.2471 ± 0.0003 Å
• b: 18.3327 ± 0.0005 Å
• c: 17.6262 ± 0.0005 Å
• α: 90°
• β: 95.002 ± 0.002°
• γ: 90°
• Cell volume: 3942.41 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No