Information card for entry 4324340

Structure parameters

• Formula: C40 H24 Cl12 Fe8 N28 O4 S4
• Calculated formula: C40 H24 Cl12 Fe8 N28 O4 S4
• SMILES: [Fe]123([O]45[Fe]678([O]9%10[Fe]%11%12%13%14[O]%156[Fe](n6[n]%12cc(c6)Cl)([n]6n7cc(Cl)c6)([n]6n([Fe]75%15([O]5%11[Fe]49([n]4n1cc(c4)Cl)(n1[n]([Fe]5(n4[n]%13cc(c4)Cl)([n]4n7cc(Cl)c4)N=C=S)cc(Cl)c1)[n]1n([Fe]%10(n4[n]%14cc(Cl)c4)([n]4n8cc(c4)Cl)N=C=S)cc(Cl)c1)n1[n]2cc(Cl)c1)cc(Cl)c6)N=C=S)n1cc(Cl)c[n]31)N=C=S
• 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: 13.528 ± 0.003 Å
• b: 22.157 ± 0.004 Å
• c: 27.626 ± 0.006 Å
• α: 90°
• β: 99.49 ± 0.03°
• γ: 90°
• Cell volume: 8167 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1589
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No