Information card for entry 4120318

Structure parameters

• Formula: C18 H30 Fe Li0.33 N2.33 O Si
• Calculated formula: C18 H30 Fe Li0.11 N2.33333 O Si
• 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: 23.0569 ± 0.0013 Å
• b: 23.0569 ± 0.0013 Å
• c: 23.0569 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12257.5 ± 1.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No