Information card for entry 1100845

Structure parameters

• Common name: [HFe(CH3CN)(PNP)(dmpm)][BPh4]
• Formula: C44 H68 B Fe N3 P4
• Calculated formula: C44 H68 B Fe N3 P4
• Title of publication: Stereochemical Control of Iron(II) Complexes Containing a Diphosphine Ligand with a Pendant Nitrogen Base
• Authors of publication: Henry, Renee M.; Shoemaker, Richard K.; Newell, Rachel H.; Jacobsen, George M.; DuBois, Daniel L.; Rakowski DuBois, M.
• Journal of publication: Organometallics
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 2481 - 2491
• a: 11.7581 ± 0.0005 Å
• b: 12.0235 ± 0.0006 Å
• c: 17.3035 ± 0.0008 Å
• α: 105.799 ± 0.001°
• β: 95.97 ± 0.001°
• γ: 98.834 ± 0.001°
• Cell volume: 2298.4 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No