Information card for entry 4311759

Structure parameters

• Formula: C94 H202 B4 Cl8 Fe6 Mo2 N4 O4 P2 S8
• Calculated formula: C94 H202 B4 Cl8 Fe6 Mo2 N4 O4 P2 S8
• SMILES: [BH2]1[H][Fe]23456([H]1)[S]1[Fe]789%103([S]3[Fe]%11%12%1347([S]2[Mo]25183%11(Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl)[P](CCC)(CCC)CCC)S12[Fe]34578([H][BH2][H]3)[S]3[Fe]%11%14%1515([H][BH2][H]%11)[S]1[Fe]5%1327%14([S]4[Mo]283%1515(Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl)[P](CCC)(CCC)CCC)S6%10%12)[H][BH2][H]9.[N+](CCCC)(CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Borohydride Anions as Terminal Ligands on a Fe/Mo/S Cluster. Synthesis, Structure, and Characterization of the [(Cl4-cat)(PPr3)MoFe3S4(BH4)2]2(Bu4N)4 Double-Fused Cubane
• Authors of publication: Markos Koutmos; Dimitri Coucouvanis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6508 - 6510
• a: 17.142 ± 0.0019 Å
• b: 22.604 ± 0.003 Å
• c: 17.2955 ± 0.0018 Å
• α: 90°
• β: 110.387 ± 0.002°
• γ: 90°
• Cell volume: 6281.8 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No