Information card for entry 4300166

Structure parameters

• Common name: [(Cl4cat)(CH3CN)MoFe3S4(PPri)3]
• Formula: C35 H66 Cl4 Fe3 Mo N O2 P3 S4
• Calculated formula: C35 H66 Cl4 Fe3 Mo N O2 P3 S4
• SMILES: [Mo]123456([Fe]789%10([Fe]%11%121([Fe]27([S]3%11)([S]48)([S]%10%12)[P](C(C)C)(C(C)C)C(C)C)([S]59)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O6)[N]#CC
• Title of publication: Reduced Mono-, Di-, and Tetracubane-Type Clusters Containing the [MoFe3S4]2+ Core Stabilized by Tertiary Phosphine Ligation
• Authors of publication: Frank Osterloh; Brent M. Segal; Catalina Achim; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 980 - 989
• a: 23.493 ± 0.001 Å
• b: 11.4994 ± 0.0006 Å
• c: 18.265 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4934.4 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 9
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2038
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No