Information card for entry 4304533

Structure parameters

• Formula: C36 H24 Cl16 Fe8 N24 O4
• Calculated formula: C36 H24 Cl16 Fe8 N24 O4
• SMILES: c1c(Cl)c[n]2n1[Fe]13([O]45[Fe]678(n9cc(c[n]19)Cl)[O]19[Fe]%10%11%12%13n%14cc(c[n]%14[Fe]%14%15(n%16cc(c[n]%16[Fe]%165(n5cc(c[n]5[Fe](n5cc(c[n]%125)Cl)([O]6%11%16)(Cl)[n]5cc(cn75)Cl)Cl)([O]%10%15[Fe]241(n1cc(c[n]1[Fe]9(n1cc(c[n]81)Cl)(Cl)[n]1cc(cn%131)Cl)Cl)n1cc(c[n]%141)Cl)n1cc(c[n]31)Cl)Cl)Cl)Cl)Cl
• Title of publication: Synthesis, Characterization, and Study of Octanuclear Iron-Oxo Clusters Containing a Redox-Active Fe4O4-Cubane Core
• Authors of publication: Peter Baran; Roman Boča; Indranil Chakraborty; John Giapintzakis; Radovan Herchel; Qing Huang; John E. McGrady; Raphael G. Raptis; Yiannis Sanakis; Athanasios Simopoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 645 - 655
• a: 25.934 ± 0.0018 Å
• b: 25.934 ± 0.0018 Å
• c: 25.934 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17442 ± 2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 203
• Hermann-Mauguin space group symbol: F d -3 :2
• Hall space group symbol: -F 2uv 2vw 3
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No