Information card for entry 4331874

Structure parameters

• Common name: EBDC-PEt3+
• Formula: C43 H80 B2 F3 Fe6 Mo2 N12 O3 P4 S9
• Calculated formula: C43 H60 B2 F3 Fe6 Mo2 N12 O3 P4 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: 11.69 ± 0.004 Å
• b: 12.858 ± 0.004 Å
• c: 14.298 ± 0.005 Å
• α: 72.162 ± 0.017°
• β: 79.29 ± 0.02°
• γ: 65.66 ± 0.02°
• Cell volume: 1859.6 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No