Information card for entry 4307160

Structure parameters

• Formula: C66 H118 B2 Fe6 Mo2 N26 S8
• Calculated formula: C66 H118 B2 Fe6 Mo2 N26 S8
• SMILES: [BH]12n3[n](ccc3)[Mo]34567([n]8cccn18)([n]1cccn21)[S]1[Fe]2896(C#N)[S]4[Fe]46%10%1152S25[Fe]%12%13%14%15%10(S86[Fe]719%11([S]34)C#N)[S]1[Fe]342%13(C#N)[S]2[Fe]65%143(C#N)[S]%12[Mo]35%151426[n]1n([BH](n2ccc[n]32)n2ccc[n]52)ccc1.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(#N)C.C(#N)C.C(#N)C.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Stabilization of Reduced Molybdenum-Iron-Sulfur Single- and Double-Cubane Clusters by Cyanide Ligation
• Authors of publication: Russell P. Pesavento; Curtis P. Berlinguette; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 510 - 516
• a: 12.022 ± 0.005 Å
• b: 14.269 ± 0.007 Å
• c: 15.745 ± 0.008 Å
• α: 112.4 ± 0.04°
• β: 96.86 ± 0.06°
• γ: 107.08 ± 0.04°
• Cell volume: 2304 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No