Information card for entry 7126211

Structure parameters

• Formula: C53 H126 Fe9 N6 O6
• Calculated formula: C48 H114 Fe9 N6 O6
• Title of publication: Self-assembly of an organometallic Fe₉O₆ cluster from aerobic oxidation of (tmeda)Fe(CH₂^tBu)₂.
• Authors of publication: Kephart, Jonathan A.; Hecht, Zachary; Livesay, Brooke N.; Bhowmick, Indrani; Shores, Matthew P.; Popescu, V. Codrina; Arulsamy, Navamoney; Hulley, Elliott B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 37
• Pages of publication: 4994 - 4997
• a: 16.9429 ± 0.0013 Å
• b: 16.9429 ± 0.0013 Å
• c: 23.233 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5775.8 ± 0.8 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No