Information card for entry 4120320

Structure parameters

• Formula: C131 H205 Fe6 N16 Si6
• Calculated formula: C131 H205 Fe6 N16 Si6
• Title of publication: Testing the Polynuclear Hypothesis: Multielectron Reduction of Small Molecules by Triiron Reaction Sites
• Authors of publication: Tamara M. Powers; Theodore A. Betley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12289 - 12296
• a: 15.2814 ± 0.0014 Å
• b: 21.682 ± 0.002 Å
• c: 22.529 ± 0.002 Å
• α: 96.398 ± 0.002°
• β: 108.873 ± 0.002°
• γ: 100.447 ± 0.002°
• Cell volume: 6829.1 ± 1.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1492
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No