Information card for entry 4134567

Structure parameters

• Formula: C55 H78 B3 F12 Fe2 N14 O6
• Calculated formula: C55 H78 B3 F12 Fe2 N14 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: 11.489 ± 0.004 Å
• b: 16.691 ± 0.006 Å
• c: 17.688 ± 0.006 Å
• α: 85.673 ± 0.005°
• β: 84.727 ± 0.005°
• γ: 69.969 ± 0.004°
• Cell volume: 3169.7 ± 1.9 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: 0.1519
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No