Information card for entry 4088095

Structure parameters

• Formula: C61 H64 B F15 Fe N3 O2
• Calculated formula: C61 H64 B F15 Fe N3 O2
• Title of publication: Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a Route to Single-Component Iron Ethylene Oligomerization and Polymerization Catalysts
• Authors of publication: Schaefer, Brian A.; Margulieux, Grant W.; Tiedemann, Margaret A.; Small, Brooke L.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5615
• a: 13.3647 ± 0.0003 Å
• b: 24.8582 ± 0.0005 Å
• c: 19.9689 ± 0.0004 Å
• α: 90°
• β: 119.124 ± 0.001°
• γ: 90°
• Cell volume: 5795.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No