Information card for entry 4131827

Structure parameters

• Formula: C38 H39 F3 N6 O8 S Zn2
• Calculated formula: C38 H39 F3 N6 O8 S Zn2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[Zn]12345[O]=C(O[Zn]678([O]=C(O1)C)[O]2c1c(C[N]5(Cc2[n]3cccc2)Cc2[n]4cccc2)cc(cc1C[N]6(Cc1[n]7cccc1)Cc1[n]8cccc1)C)C
• 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: 10.0025 ± 0.0003 Å
• b: 12.9467 ± 0.0003 Å
• c: 16.8634 ± 0.0003 Å
• α: 80.333 ± 0.002°
• β: 76.467 ± 0.002°
• γ: 84.106 ± 0.002°
• Cell volume: 2088.44 ± 0.09 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: 0.038
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No