Information card for entry 7126210

Structure parameters

• Formula: C44 H46 Fe N2 O2
• Calculated formula: C44 H46 Fe N2 O2
• SMILES: [Fe]1(OC(c2ccccc2)(c2ccccc2)c2ccccc2)(OC(c2ccccc2)(c2ccccc2)c2ccccc2)[N](C)(C)CC[N]1(C)C
• 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: 17.7 ± 0.002 Å
• b: 10.2249 ± 0.0012 Å
• c: 20.534 ± 0.003 Å
• α: 90°
• β: 101.099 ± 0.002°
• γ: 90°
• Cell volume: 3646.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No