Information card for entry 4072554

Structure parameters

• Common name: [Fe(PNP-iPr)(Cl)2].(C2H5)2O
• Formula: C21 H43 Cl2 Fe N3 O P2
• Calculated formula: C21 H43 Cl2 Fe N3 O P2
• SMILES: [Fe]12(Cl)(Cl)[P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C.O(CC)CC
• 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: 9.6583 ± 0.0005 Å
• b: 14.5653 ± 0.0007 Å
• c: 20.2207 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2844.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No