Information card for entry 7039914

Structure parameters

• Formula: C50 H44 F6 Fe N3 O9 P3 S2 Si
• Calculated formula: C50 H44 F6 Fe N3 O9 P3 S2 Si
• SMILES: [Fe]12([P](O[Si](O[P]1(c1ccccc1)c1ccccc1)(O[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Complexes of the tripodal phosphine ligands PhSi(XPPh2)3 (X = CH2, O): synthesis, structure and catalytic activity in the hydroboration of CO2.
• Authors of publication: Aloisi, Alicia; Berthet, Jean-Claude; Genre, Caroline; Thuéry, Pierre; Cantat, Thibault
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 37
• Pages of publication: 14774 - 14788
• a: 13.2856 ± 0.0005 Å
• b: 23.6456 ± 0.0009 Å
• c: 17.1543 ± 0.0004 Å
• α: 90°
• β: 102.994 ± 0.002°
• γ: 90°
• Cell volume: 5251 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No