Information card for entry 4324339

Structure parameters

• Formula: C42 H40 Cl4 Fe8 N28 O4 S4
• Calculated formula: C42 H40 Cl4 Fe8 N28 O4 S4
• SMILES: [Fe]12345[O]67[Fe]89%10%11[O]%121[Fe]1%13%14([O]%152[Fe]26([O]81[Fe](N=C=S)([n]1n%11ccc1)([n]1n%14ccc1)[n]1n2ccc1)(n1[n]([Fe]7(N=C=S)([n]2n3ccc2)[n]2n9ccc2)ccc1)n1[n]([Fe]%15(N=C=S)([n]2n5ccc2)[n]2n%13ccc2)ccc1)n1[n]([Fe]%12(N=C=S)([n]2n4ccc2)[n]2n%10ccc2)ccc1.ClCCl.ClCCl
• Title of publication: Experimental and Theoretical Mössbauer Study of an Extended Family of [Fe8(μ4-O)4(μ-4-R-px)12X4] Clusters
• Authors of publication: Ekaterina M. Zueva; W. M. C. Sameera; Dalice M. Piñero; Indranil Chakraborty; Eamonn Devlin; Peter Baran; Katarina Lebruskova; Yiannis Sanakis; John E. McGrady; Raphael G. Raptis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1021 - 1029
• a: 20.073 ± 0.004 Å
• b: 16.004 ± 0.003 Å
• c: 21.505 ± 0.004 Å
• α: 90°
• β: 106.775 ± 0.003°
• γ: 90°
• Cell volume: 6614 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No