Information card for entry 1576455

Structure parameters

• Formula: C62 H83 Fe K N5 O8
• Calculated formula: C62 H83 Fe K N5 O8
• 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: 17.7676 ± 0.0002 Å
• b: 19.7393 ± 0.0002 Å
• c: 20.0446 ± 0.0002 Å
• α: 114.699 ± 0.001°
• β: 111.755 ± 0.001°
• γ: 91.604 ± 0.001°
• Cell volume: 5791.04 ± 0.13 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No