Information card for entry 4131828

Structure parameters

• Formula: C44 H51 F3 Fe2 N6 O9 S
• Calculated formula: C44 H51 F3 Fe2 N6 O9 S
• Title of publication: The Semireduced Mechanism for Nitric Oxide Reduction by Non-Heme Diiron Complexes: Modeling Flavodiiron Nitric Oxide Reductases.
• Authors of publication: White, Corey J.; Speelman, Amy L.; Kupper, Claudia; Demeshko, Serhiy; Meyer, Franc; Shanahan, James P.; Alp, E. Ercan; Hu, Michael; Zhao, Jiyong; Lehnert, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 7
• Pages of publication: 2562 - 2574
• a: 9.95848 ± 0.0002 Å
• b: 13.0629 ± 0.0002 Å
• c: 18.7207 ± 0.0003 Å
• α: 97.0851 ± 0.0015°
• β: 97.0567 ± 0.0015°
• γ: 95.8092 ± 0.0016°
• Cell volume: 2381.61 ± 0.07 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No