Information card for entry 1576453

Structure parameters

• Formula: C94 H92 Ce Fe2 N13 O26
• Calculated formula: C94 H92 Ce Fe2 N13 O26
• 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: 11.9758 ± 0.0003 Å
• b: 13.1767 ± 0.0003 Å
• c: 16.3831 ± 0.0004 Å
• α: 105.165 ± 0.002°
• β: 106.901 ± 0.003°
• γ: 101.067 ± 0.002°
• Cell volume: 2284.72 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0717
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No