Information card for entry 1576451

Structure parameters

• Formula: C39 H24 Fe N3
• Calculated formula: C39 H24 Fe N3
• 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: 15.067 ± 0.0006 Å
• b: 15.067 ± 0.0006 Å
• c: 15.2096 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2990.2 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No