Information card for entry 4117770

Structure parameters

• Formula: C35 H38 Fe N2 P2
• Calculated formula: C35 H38 Fe N2 P2
• SMILES: [FeH]12345([P]6(CN(C[P]1(CN(C6)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 11.5342 ± 0.0003 Å
• b: 17.2154 ± 0.0004 Å
• c: 15.2044 ± 0.0004 Å
• α: 90°
• β: 100.09 ± 0.001°
• γ: 90°
• Cell volume: 2972.38 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No