Information card for entry 4304532

Structure parameters

• Formula: C36 H36 Cl4 Fe8 N24 O4
• Calculated formula: C36 H36 Cl4 Fe8 N24 O4
• SMILES: [Fe]12345[O]67[Fe]89%10%11[O]%12%13[Fe]%14%156([O]61[Fe](Cl)(n1[n]([Fe]%16%136([O]28[Fe](Cl)(n2[n]%16ccc2)([n]2n3ccc2)[n]2n9ccc2)n2[n]([Fe]%12(Cl)([n]3n%15ccc3)[n]3n%11ccc3)ccc2)ccc1)(n1ccc[n]51)[n]1n%14ccc1)[n]1n([Fe]7(Cl)([n]2n4ccc2)[n]2n%10ccc2)ccc1
• 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: 12.66 ± 0.004 Å
• b: 21.519 ± 0.006 Å
• c: 20.065 ± 0.006 Å
• α: 90°
• β: 92.976 ± 0.005°
• γ: 90°
• Cell volume: 5459 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No