Information card for entry 4117769

Structure parameters

• Formula: C67 H51 B F24 Fe N2 P2
• Calculated formula: C67 H51 B F24 Fe N2 P2
• Title of publication: Synthesis, Characterization, and Reactivity of Fe Complexes Containing Cyclic Diazadiphosphine Ligands: The Role of the Pendant Base in Heterolytic Cleavage of H2
• Authors of publication: Tianbiao Liu; Shentan Chen; Molly J. O'Hagan; Mary Rakowski DuBois; R. Morris Bullock; Daniel L. DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6257 - 6272
• a: 13.223 ± 0.005 Å
• b: 15.446 ± 0.005 Å
• c: 16.748 ± 0.006 Å
• α: 98.679 ± 0.017°
• β: 100.617 ± 0.019°
• γ: 100.169 ± 0.017°
• Cell volume: 3249 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 2.348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No