Information card for entry 4065856

Structure parameters

• Common name: 1259 [Fe(PNP-iPr)(CN-tBu)3](BF4)2.(CH3NO2)3
• Chemical name: (N,N'-bis(di-isopropylphosphino)-2,6-diaminopyridine)- tris(tert-butylnitrile)-iron(II) bis(tetrafluoroborate) tris(nitromethane) solvate
• Formula: C35 H69 B2 F8 Fe N9 O6 P2
• Calculated formula: C35 H69 B2 F8 Fe N9 O6 P2
• SMILES: [Fe]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CN(=O)=O.CN(=O)=O.CN(=O)=O
• 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: 11.3009 ± 0.0006 Å
• b: 43.262 ± 0.002 Å
• c: 10.4947 ± 0.0005 Å
• α: 90°
• β: 104.11 ± 0.002°
• γ: 90°
• Cell volume: 4976.1 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No