Information card for entry 4134569

Structure parameters

• Formula: C86 H100 B4 F16 Fe4 N20 O5
• Calculated formula: C86 H100 B4 F16 Fe4 N20 O5
• Title of publication: Functional Models for the Mono- and Di-nitrosyl Intermediates of FNORs: Semireduction versus Superreduction of NO.
• Authors of publication: Jana, Manish; White, Corey J.; Pal, Nabhendu; Demeshko, Serhiy; Kupper, Claudia; Meyer, Franc; Lehnert, Nicolai; Majumdar, Amit
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 18.424 ± 0.006 Å
• b: 18.6 ± 0.006 Å
• c: 21.629 ± 0.006 Å
• α: 113.567 ± 0.007°
• β: 90.687 ± 0.008°
• γ: 116.641 ± 0.008°
• Cell volume: 5905 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2657
• Residual factor for significantly intense reflections: 0.1606
• Weighted residual factors for significantly intense reflections: 0.409
• Weighted residual factors for all reflections included in the refinement: 0.475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.317
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No