Information card for entry 4109773

Structure parameters

• Formula: C176 H186 Cl8 Fe12 N34 O60
• Calculated formula: C156 H157 Cl8 Fe12 N24 O60
• SMILES: [Fe]1234([O]5[Fe]67([O]([Fe]89([O]7CCC[O]16)(O[Fe]167([O]%10[Fe]%11%12%13([O]([Fe]%14%15([O]%12CCC[O]1%11)(O[Fe]1%11%12([O]%16[Fe]%17%18%19([O]([Fe]%20%21([O]%19CCC[O]1%18)(O[Fe]1%18%19([O]%22[Fe]%23%24%25([O]([Fe]%26%27([O]%23CCC[O]1%25)(O2)[n]1ccccc1c1[n]%26c(ccc1)c1[n]%27cccc1)CCC%22)[O]=C(O%24)CC)[n]1ccccc1c1[n]%18c(ccc1)c1[n]%19cccc1)[n]1ccccc1c1[n]%20c(ccc1)c1[n]%21cccc1)CCC%16)[O]=C(O%17)CC)[n]1ccccc1c1[n]%11c(ccc1)c1[n]%12cccc1)[n]1ccccc1c1[n]%15c(ccc1)c1[n]%14cccc1)CCC%10)[O]=C(O%13)CC)[n]1ccccc1c1[n]6c(ccc1)c1[n]7cccc1)[n]1ccccc1c1[n]8c(ccc1)c1[n]9cccc1)CCC5)OC(=O)CC)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: "Squaring the Circle": Molecular Squares and Rectangles from Chelate-Induced Structural Transformations of Known Fe10 and New Fe12 Ferric Wheels
• Authors of publication: Theocharis C. Stamatatos; Alexander G. Christou; Candace M. Jones; Brian J. O'Callaghan; Khalil A. Abboud; Ted A. O'Brien; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9840 - 9841
• a: 19.293 ± 0.007 Å
• b: 19.914 ± 0.008 Å
• c: 26.176 ± 0.01 Å
• α: 85.786 ± 0.009°
• β: 81.646 ± 0.008°
• γ: 89.639 ± 0.007°
• Cell volume: 9923 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2621
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No