Information card for entry 7122831

Structure parameters

• Formula: C74 H84 Fe2 Mg2 N4 O4
• Calculated formula: C74 H84 Fe2 Mg2 N4 O4
• Title of publication: Unravelling Nucleophilic Aromatic Substitution Pathways with Bimetallic Nucleophiles
• Authors of publication: Garçon, Martí; Bakewell, Clare; White, Andrew J. P.; Crimmin, Mark Richard
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.546 ± 0.0002 Å
• b: 21.0025 ± 0.0003 Å
• c: 13.5886 ± 0.0003 Å
• α: 90°
• β: 110.447 ± 0.002°
• γ: 90°
• Cell volume: 3354.97 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No