Information card for entry 4332087

Structure parameters

• Formula: C54 H107 Cl4 Fe3 Mo N8 O2 P S4
• Calculated formula: C57.83 H50 Cl4 Fe3 Mo N8.24 O2 P S4
• Title of publication: Borohydride, Azide, and Chloride Anions As Terminal Ligands on Fe/Mo/S Clusters. Synthesis, Structure and Characterization of [(Cl4-cat)(PPr3) MoFe3S4(X)2]2(Bu4N)4and [(Cl4-cat)(PPr3)MoFe3S4(PPr3)(X)]2(Bu4N)2(X = N3-, BH4-, Cl-) Double-Fused Cubanes. NMR Reactivity Studies of [(Cl4-cat)(PPr3) MoFe3S4(BH4)2]2(Bu4N)4
• Authors of publication: Koutmos, Markos; Georgakaki, Irene P.; Coucouvanis, Dimitri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3648 - 3656
• a: 18.688 ± 0.002 Å
• b: 27.301 ± 0.003 Å
• c: 15.2265 ± 0.0019 Å
• α: 90°
• β: 111.696 ± 0.002°
• γ: 90°
• Cell volume: 7218.2 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No