Information card for entry 4117730

Structure parameters

• Formula: C40 H62 Fe N2 P2
• Calculated formula: C40 H62 Fe N2 P2
• SMILES: [Fe]12([P](C3CCCCC3)(C3CCCCC3)CCN1c1ccccc1)[P](C1CCCCC1)(C1CCCCC1)CCN2c1ccccc1
• 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: 11.443 ± 0.013 Å
• b: 20.06 ± 0.02 Å
• c: 16.304 ± 0.019 Å
• α: 90°
• β: 99.697 ± 0.019°
• γ: 90°
• Cell volume: 3689 ± 7 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.2205
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No