Information card for entry 4306646

Structure parameters

• Formula: C52 H60 Cl16 Fe8 N25 O4
• Calculated formula: C52 H60 Cl16 Fe8 N25 O4
• SMILES: c1c(c[n]2n1[Fe]1345[O]67[Fe]89%10%11[n]%12cc(cn%12[Fe]26(n2cc(c[n]2[Fe]26%127n7cc(c[n]7[Fe]7(n%13cc(c[n]1%13)Cl)(n1cc(c[n]1[Fe]1%13(n%14[n](cc(c%14)Cl)[Fe](n%14cc(c[n]8%14)Cl)([O]3%101)(Cl)n1cc(c[n]51)Cl)([O]%112[Fe]([n]1n9cc(c1)Cl)(n1cc(c[n]%131)Cl)(Cl)n1cc(c[n]%121)Cl)[O]467)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: A Mixed-Valence Octanuclear Iron-Oxo Pyrazolate: Assessment of Electronic Delocalization by Structural and Spectroscopic Analysis
• Authors of publication: Indranil Chakraborty; Peter Baran; Yiannis Sanakis; Athanassios Simopoulos; Esteban Fachini; Raphael G. Raptis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11734 - 11737
• a: 18.078 ± 0.004 Å
• b: 26.212 ± 0.005 Å
• c: 18.023 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8540 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No