Information card for entry 4515624

Structure parameters

• Formula: C48 H38 B Cl2 F27 Fe N4 O3 S
• Calculated formula: C47 H36 B F27 Fe N4 O3 S
• Title of publication: Mechanism of the Selective Fe-Catalyzed Arene Carbon‒Hydrogen Bond Functionalization
• Authors of publication: Postils, Verònica; Rodríguez, Mònica; Sabenya, Gerard; Conde, Ana; Díaz-Requejo, M. Mar; Pérez, Pedro J.; Costas, Miquel; Solà, Miquel; Luis, Josep M.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4313
• a: 12.695 ± 0.0011 Å
• b: 13.3351 ± 0.0011 Å
• c: 17.1823 ± 0.0015 Å
• α: 102.363 ± 0.002°
• β: 97.011 ± 0.002°
• γ: 92.487 ± 0.002°
• Cell volume: 2812.8 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No