Information card for entry 4072553

Structure parameters

• Common name: [Fe(PNP-iPr)(CO)(CH3CN)2](BF4)2.(CH3)2CO
• Formula: C25 H45 B2 F8 Fe N5 O2 P2
• Calculated formula: C25 H45 B2 F8 Fe N5 O2 P2
• SMILES: [Fe]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)([N]#CC)([N]#CC)C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Iron(II) Complexes Bearing Tridentate PNP Pincer-Type Ligands as Catalysts for the Selective Formation of 3-Hydroxyacrylates from Aromatic Aldehydes and Ethyldiazoacetate
• Authors of publication: Benito-Garagorri, David; Wiedermann, Julia; Pollak, Martin; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 217
• a: 10.8683 ± 0.0009 Å
• b: 10.4976 ± 0.0008 Å
• c: 29.963 ± 0.002 Å
• α: 90°
• β: 99.796 ± 0.002°
• γ: 90°
• Cell volume: 3368.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No