Information card for entry 4310384

Structure parameters

• Formula: C42 H80 B2 Br4 Fe6 Mo2 N14 O2 S8
• Calculated formula: C42 H40 B2 Br4 Fe6 Mo2 N14 O2 S8
• Title of publication: Structural Conversions of Molybdenum-Iron-Sulfur Edge-Bridged Double Cubanes and PN-Type Clusters Topologically Related to the Nitrogenase P-Cluster
• Authors of publication: Yugen Zhang; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 674 - 682
• a: 15.359 ± 0.003 Å
• b: 19.81 ± 0.004 Å
• c: 11.806 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3592.1 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 9
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No