Information card for entry 4109774

Structure parameters

• Formula: C80 H154 Fe12 O50
• Calculated formula: C72 H132 Fe12 O48
• SMILES: C1CC[O]2[Fe]3456[O]1[Fe]178([O]3CCC[O]4[Fe]342(OC(=[O]6)CC)[O]2CCC[O]6[Fe]9%102([O]3CCC[O]9[Fe]236([O]6CCC[O]9[Fe]%11%126([O]2CCC[O]%11[Fe]269([O]9CCC[O]%11[Fe]%13%149([O]2CCC[O]%13[Fe]29%11([O]%11CCC[O]%13[Fe]%15%16%11([O]2CCC[O]%15[Fe]2%11%13([O]%13CCC[O]1[Fe]1%13([O]2CCC[O]71)([O]=C(CC)O%11)OC(=[O]8)CC)[O]=C(O%16)CC)OC(CC)=[O]9)[O]=C(O%14)CC)[O]=C(CC)O6)[O]=C(O%12)CC)[O]=C(CC)O3)[O]=C(O%10)CC)OC(CC)=[O]4)[O]=C(CC)O5
• 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: 19.248 ± 0.001 Å
• b: 19.248 ± 0.001 Å
• c: 17.868 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5733 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No