Information card for entry 4105141

Structure parameters

• Formula: C23.04 H36.83 Fe7 Na5 O50.92
• Calculated formula: C22 H14 Fe7 Na2 O45
• SMILES: [Fe]12345[O]6[Fe]789%10[O]%11[Fe]%12%13%14([O]%15[Fe]%16%17([O]%18[Fe]%19%20%15(OC(=O)[C@H]([O]%10%20)[C@H]%10[O]7[Fe]7%15([O]1[Fe]1(OC=O)([O]9[C@@H](C(=O)O1)[C@@H]%11C(=O)O%14)([O]=CO5)OC=[O]%15)([O]2[C@@H]([C@@H]%18C(=[O]7)O%19)C(=[O]%16)O3)OC%10=O)[O]=CO%12)([O]8[C@H]([C@@H]6C(=O)O4)C(=O)O%17)OC=[O]%13)OC=O.[Na+].[Na+].O.O.O.O.O.O.O
• Title of publication: Protein-Sized Chiral Fe168 Cages with NbO-Type Topology
• Authors of publication: Zhi-Ming Zhang; Shuang Yao; Yang-Guang Li; Rodolphe Clérac; Ying Lu; Zhong-Min Su; En-Bo Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14600 - 14601
• a: 57.185 ± 0.003 Å
• b: 57.185 ± 0.003 Å
• c: 57.185 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 187002 ± 17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 209
• Hermann-Mauguin space group symbol: F 4 3 2
• Hall space group symbol: F 4 2 3
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No