Information card for entry 4134566

Structure parameters

• Formula: C52 H70 B3 F12 Fe2 N15 O6
• Calculated formula: C52 H70 B3 F12 Fe2 N15 O6
• 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: 13.094 ± 0.0019 Å
• b: 13.229 ± 0.002 Å
• c: 21.32 ± 0.003 Å
• α: 79.228 ± 0.004°
• β: 80.542 ± 0.004°
• γ: 66.249 ± 0.004°
• Cell volume: 3304.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2176
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.3057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No