Information card for entry 7023383

Structure parameters

• Formula: C54 H51 Cl4 Fe2 N5 P4
• Calculated formula: C54 H51 Cl4 Fe2 N5 P4
• SMILES: [Fe]12([P](N[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](N[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[Fe](Cl)(Cl)(Cl)[Cl-].N#CC
• 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: 22.401 ± 0.005 Å
• b: 12.421 ± 0.003 Å
• c: 19.403 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5399 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No