Information card for entry 4113091

Structure parameters

• Formula: C103 H137 Cl17 N9 Sc3
• Calculated formula: C34.3333 H45 Cl5.66667 N3 Sc
• Title of publication: Preparation and Molecular and Electronic Structures of Iron(0) Dinitrogen and Silane Complexes and Their Application to Catalytic Hydrogenation and Hydrosilation
• Authors of publication: Suzanne C. Bart; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13794 - 13807
• a: 18.3719 ± 0.0018 Å
• b: 16.5295 ± 0.0014 Å
• c: 37.716 ± 0.004 Å
• α: 90°
• β: 95.918 ± 0.004°
• γ: 90°
• Cell volume: 11392.5 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1388
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No