Information card for entry 4117729

Structure parameters

• Formula: C44 H70 Fe N2 O P2
• Calculated formula: C44 H59 Fe N2 O P2
• Title of publication: Iron Complex-Catalyzed Ammonia-Borane Dehydrogenation. A Potential Route toward B-N-Containing Polymer Motifs Using Earth-Abundant Metal Catalysts
• Authors of publication: R. Tom Baker; John C. Gordon; Charles W. Hamilton; Neil J. Henson; Po-Heng Lin; Steven Maguire; Muralee Murugesu; Brian L. Scott; Nathan C. Smythe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5598 - 5609
• a: 11.677 ± 0.003 Å
• b: 22.21 ± 0.005 Å
• c: 16.123 ± 0.004 Å
• α: 90°
• β: 100.869 ± 0.003°
• γ: 90°
• Cell volume: 4106.4 ± 1.7 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 6
• 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: 0.1686
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No