Information card for entry 1576454

Structure parameters

• Formula: C57 H60 Fe K N5 O6
• Calculated formula: C57 H60 Fe K N5 O6
• 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: 12.6152 ± 0.0002 Å
• b: 13.0318 ± 0.0002 Å
• c: 31.199 ± 0.0004 Å
• α: 90°
• β: 99.323 ± 0.001°
• γ: 90°
• Cell volume: 5061.33 ± 0.13 ų
• Cell temperature: 232.99 ± 0.1 K
• Ambient diffraction temperature: 232.99 ± 0.1 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: 0.0531
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No