Information card for entry 7007813

Structure parameters

• Formula: C21 H45 B2 F8 Fe N O2 P4
• Calculated formula: C21 H45 B2 F8 Fe N O2 P4
• SMILES: [Fe]123([P](CC(c4[n]3c(ccc4)C(C[P]2(C)C)(C)C)(C[P]1(C)C)C)(C)C)[P](O)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: Solvent dependent reactivity: solvent activation vs. solvent coordination in alkylphosphane iron complexes.
• Authors of publication: Kohl, Stephan W.; Heinemann, Frank W.; Hummert, Markus; Bauer, Walter; Grohmann, Andreas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5583 - 5592
• a: 10.9961 ± 0.0008 Å
• b: 12.0964 ± 0.0007 Å
• c: 23.0207 ± 0.0015 Å
• α: 90°
• β: 91.104 ± 0.004°
• γ: 90°
• Cell volume: 3061.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No