Information card for entry 1576456

Structure parameters

• Chemical name: 012mch25
• Formula: C47 H73 Br Fe Mg O5
• Calculated formula: C47 H73 Br Fe Mg O5
• Title of publication: Iron tris-mesityl: a homoleptic iron(ii) ferrate species for directed C–H activation
• Authors of publication: Radović, Aleksa; Healy, Maria C.; Datta, Arnadeep; Das, Deborshee; Cai, Likun; Diaz, Steven; Gogoi, Achyut Ranjan; Wolford, Nikki J.; Carpenter, Stephanie H.; Brenessel, William W.; McCamant, David; Gutierrez, Osvaldo; Neidig, Michael L.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 12.4231 ± 0.0003 Å
• b: 17.6759 ± 0.0005 Å
• c: 21.3412 ± 0.0006 Å
• α: 90°
• β: 95.467 ± 0.003°
• γ: 90°
• Cell volume: 4665 ± 0.2 ų
• Cell temperature: 149.9 ± 0.3 K
• Ambient diffraction temperature: 149.9 ± 0.3 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: 0.0858
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No