Information card for entry 4131693

Structure parameters

• Formula: C45 H52 B2 F8 Fe2 N10 O2 S
• Calculated formula: C45 H52 B2 F8 Fe2 N10 O2 S
• Title of publication: Functional Mononitrosyl Diiron(II) Complex Mediates the Reduction of NO to N₂O with Relevance for Flavodiiron NO Reductases.
• Authors of publication: Jana, Manish; Pal, Nabhendu; White, Corey J.; Kupper, Claudia; Meyer, Franc; Lehnert, Nicolai; Majumdar, Amit
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 41
• Pages of publication: 14380 - 14383
• a: 13.951 ± 0.006 Å
• b: 22.262 ± 0.009 Å
• c: 15.711 ± 0.006 Å
• α: 90°
• β: 95.438 ± 0.011°
• γ: 90°
• Cell volume: 4858 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.1519
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No