Information card for entry 7023385

Structure parameters

• Formula: C50 H51 B Fe N2 O P4
• Calculated formula: C50 H51 B Fe N2 O P4
• SMILES: [FeH]123([H][BH](P(=N[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[H]1)[P](c1ccccc1)(c1ccccc1)N[P]2(c1ccccc1)c1ccccc1.OCC
• Title of publication: Formation of an iron phosphine-borane complex by formal insertion of BH₃ into the Fe-P bond.
• Authors of publication: Frank, Nicolas; Hanau, Katharina; Flosdorf, Kimon; Langer, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11252 - 11261
• a: 9.5776 ± 0.0019 Å
• b: 21.887 ± 0.004 Å
• c: 11.26 ± 0.002 Å
• α: 90°
• β: 106.34 ± 0.03°
• γ: 90°
• Cell volume: 2265 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No