Information card for entry 4327502

Structure parameters

• Common name: MoFe3 singly bridged double cubane with depe
• Formula: C62 H120 Cl10 Fe6 Mo2 O4 P10 S8
• Calculated formula: C62 H120 Cl10 Fe6 Mo2 O4 P10 S8
• SMILES: C(C[P](CC)(CC)[Mo]123456(Oc7c(c(c(c(c7Cl)Cl)Cl)Cl)O1)[S]1[Fe]7895([P](CC[P]7(CC)CC)(CC)CC)[S]2[Fe]2574([P](CC[P]2(CC)CC)(CC)CC)[S]3[Fe]6197([S]85)Cl)[P]([Mo]123456([S]7[Fe]89%104([P](CC[P]8(CC)CC)(CC)CC)[S]1[Fe]1483([P](CC[P]1(CC)CC)(CC)CC)[S]2[Fe]57%108([S]94)Cl)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O6)(CC)CC
• Title of publication: Synthesis and Structure of Singly Bridged and Doubly Bridged [MoFe3S4] Double Cubanes with Bidentate Phosphine Ligands
• Authors of publication: Jaehong Han; Dimitri Coucouvanis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2738 - 2746
• a: 23.42 ± 0.005 Å
• b: 17.376 ± 0.004 Å
• c: 23.773 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9674 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1838
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No