Information card for entry 4304535

Structure parameters

• Formula: C36 H36 Br4 Fe8 N24 O4
• Calculated formula: C36 H36 Br4 Fe8 N24 O4
• SMILES: [Fe]12345[O]67[Fe]89%10%11[O]%121[Fe]1%13%14([O]%152[Fe]26([O]81[Fe](Br)([n]1n%11ccc1)([n]1n%14ccc1)[n]1n2ccc1)(n1[n]([Fe]7(Br)([n]2n3ccc2)[n]2n9ccc2)ccc1)n1[n]([Fe]%15(Br)([n]2n5ccc2)[n]2n%13ccc2)ccc1)n1[n]([Fe]%12(Br)([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: 12.847 ± 0.002 Å
• b: 21.517 ± 0.004 Å
• c: 20.03 ± 0.004 Å
• α: 90°
• β: 93.492 ± 0.003°
• γ: 90°
• Cell volume: 5526.6 ± 1.7 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: 0.1786
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No