Information card for entry 4315346

Structure parameters

• Common name: tSiP3(dmpm)FeCl+ BPh4-
• Formula: C42 H67 B Cl Fe P5 Si
• Calculated formula: C42 H67 B Cl Fe P5 Si
• SMILES: [Fe]123([P](C[Si](C[P]1(C)C)(C[P]2(C)C)C(C)(C)C)(C)C)([P](C[P]3(C)C)(C)C)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Characterization of Pentaphosphino Zero-Valent Iron Complexes and Their Corresponding Iron(II)-Chloride and -Hydride Complexes
• Authors of publication: Kristen A. Thoreson; Angela D. Follett; Kristopher McNeill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3942 - 3949
• a: 12.058 ± 0.002 Å
• b: 12.668 ± 0.002 Å
• c: 29.658 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4530.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No