Information card for entry 4108182

Structure parameters

• Formula: C51 H109 Cl3 Fe8 N7 O45.5
• Calculated formula: C51 H108 Cl3 Fe8 N7 O45.5
• SMILES: C1C[O]2[Fe]3456[N]1(CC[O]4[Fe]147([O]89[Fe]%10%11%122[O]23[Fe]3([O]=CO6)([O]6CC[N]%13(CC[O]%12[Fe]%12%146%13[O]6%11[Fe]%11%13%1582[N](CC[O]3%13)(CC[O]%11[Fe]6([O]2CC[N]3(CC[O]%10[Fe]923([O]=CO1)OC=[O]4)CCO)([O]=CO%12)(OC=[O]%14)OC=O)CC[O]7%15)CCO)(OC=[O]5)OC=O)OC=O)CCO.[NH+](CC)(CC)CC.Cl(=O)(=O)(=O)[O-].O.[NH+](CC)(CC)CC.Cl(=O)(=O)(=O)[O-].[NH+](CC)(CC)CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: A 64-Nuclear Cubic Cage Incorporating Propeller-like FeIII8 Apices and HCOO- Edges
• Authors of publication: Tao Liu; Yan-Juan Zhang; Zhe-Ming Wang; Song Gao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10500 - 10501
• a: 20.5536 ± 0.0004 Å
• b: 20.5536 ± 0.0004 Å
• c: 34.614 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12663.6 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1808
• 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