Information card for entry 4331880

Structure parameters

• Formula: C43 H83.5 B2 F2 Fe6 Mo2 N15.5 O9
• Calculated formula: C42 H18 B2 F2 Fe6 Mo2 N15.5 O S9
• Title of publication: Precursors to Clusters with the Topology of the PNCluster of Nitrogenase: Edge-Bridged Double Cubane Clusters [(Tp)2Mo2Fe6S8L4]z: Synthesis, Structures, and Electron Transfer Series
• Authors of publication: Berlinguette, Curtis P.; Miyaji, Taichi; Zhang, Yugen; Holm, R. H.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1997 - 2007
• a: 13.902 ± 0.002 Å
• b: 17.331 ± 0.003 Å
• c: 16.724 ± 0.003 Å
• α: 90°
• β: 109.696 ± 0.003°
• γ: 90°
• Cell volume: 3793.7 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No