Information card for entry 4324688

Structure parameters

• Formula: C108 H88 Cl4 Fe12 N8 O56
• Calculated formula: C108 H88 Cl4 Fe12 N8 O56
• SMILES: O1C(c2ccccc2)=[O][Fe]2345[OH][Fe]6781[O]2[Fe]129([OH]%10[Fe]%11%12%13%14[O]=C(O[Fe]%15%16%17%18[n]%19c(C(=CC%20c%21cccc[n]%21[Fe]%21%22([OH]1)([O]=%20)OC(=[O][Fe]1%20([n]%23c(C(=CC(c%24cccc[n]7%24)=[O]8)O1)cccc%23)(OC(=[O][Fe]17%10([OH]9[Fe]8([OH]2%11)([O]=C(O[Fe]29%10([n]%11c(C(=CC%23c%24cccc[n]%24[Fe]([O]=C(O%16)c%16ccccc%16)([OH]%17)([O]%12%18)([O]=%23)[OH]7)O2)cccc%11)[O]=C(O[Fe]2([n]7ccccc7C(C=C(c7[n]4cccc7)O5)=[O]2)([OH]%13)([OH]9)[O]8%10)c2ccccc2)c2ccccc2)([OH]%141)[OH]6)[O]%21%20)c1ccccc1)[OH]%22)c1ccccc1)O%15)cccc%19)c1ccccc1)[O]=C(O3)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Microwave-Assisted Synthesis of a Ferrimagnetic Dodecanuclear Iron(III) Complex with a Fe4(OH)4 Cubane Core
• Authors of publication: Jia-Ping Tong; Feng Shao; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2067 - 2069
• a: 31.9811 ± 0.0013 Å
• b: 31.9811 ± 0.0013 Å
• c: 14.657 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14991 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1983
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2345
• Weighted residual factors for all reflections included in the refinement: 0.2887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No