Information card for entry 4304278

Structure parameters

• Formula: C66 H99 Cl5 Fe8 N8 O42
• Calculated formula: C66 H71 Cl5 Fe8 N8 O49
• SMILES: [Fe]12345([n]6c(C[OH]1)cccc6C[O]2[Fe]1267[n]8c(C[OH]1)cccc8C[O]2[Fe]1289[n]%10c(C[O]8[Fe]8%11%12%13[n]%14c(C[O]8[Fe]8%15%16%17[n]%18c(C[O]68)cccc%18C[O]%15[Fe]68%15([n]%18c(C[O]%126)cccc%18C[OH]8)([OH]C)[O]%13[Fe]68%12([n]%13c(C[O]%156)cccc%13C[O]18)[O]([Fe]16([n]8c(C[O]%161)cccc8C[O]36)([O]2%17%12)[O]57)C)cccc%14C[OH]%11)cccc%10C[O]49)[OH]C.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-].OC.OC.OC.OC.OC.OC.OC
• Title of publication: New Fe4, Fe6, and Fe8 Clusters of Iron(III) from the Use of 2-Pyridyl Alcohols: Structural, Magnetic, and Computational Characterization
• Authors of publication: Taketo Taguchi; Theocharis C. Stamatatos; Khalil A. Abboud; Candace M. Jones; Katye M. Poole; Ted A. O'Brien; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4095 - 4108
• a: 13.6178 ± 0.0014 Å
• b: 18.6824 ± 0.0019 Å
• c: 19.069 ± 0.002 Å
• α: 78.547 ± 0.002°
• β: 76.319 ± 0.002°
• γ: 87.39 ± 0.02°
• Cell volume: 4619.9 ± 0.8 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: 0.1527
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No