Information card for entry 4117767

Structure parameters

• Formula: C35 H37 Cl Fe N2 P2
• Calculated formula: C35 H37 Cl Fe N2 P2
• SMILES: [Fe]12345([P]6(c7ccccc7)CN(C[P]1(CN(C6)Cc1ccccc1)c1ccccc1)Cc1ccccc1)(Cl)[cH]1[cH]2[cH]4[cH]3[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: 10.8034 ± 0.0017 Å
• b: 15.318 ± 0.003 Å
• c: 20.369 ± 0.003 Å
• α: 109.293 ± 0.002°
• β: 102.347 ± 0.002°
• γ: 93.685 ± 0.002°
• Cell volume: 3074.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No