Information card for entry 4065857

Structure parameters

• Common name: 1514 [FeCl2(PNP-iPr)].(CH3CN)x
• Chemical name: (N,N'-bis(di-isopropylphosphino)-2,6-diaminopyridine)- dichloro-iron(II) acetonitrile solvate
• Formula: C17 H33 Cl2 Fe N3 P2
• Calculated formula: C17 H33 Cl2 Fe N3 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
• Title of publication: Kinetically Controlled Formation of Octahedraltrans-Dicarbonyl Iron(II) PNP Pincer Complexes: The Decisive Role of Spin-State Changes§
• Authors of publication: Benito-Garagorri, David; Alves, Luis Gonçalo; Veiros, Luis F.; Standfest-Hauser, Christina M.; Tanaka, Shinji; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4932
• a: 26.6478 ± 0.0004 Å
• b: 43.3956 ± 0.0006 Å
• c: 9.4129 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10885.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No