Information card for entry 4065853

Structure parameters

• Common name: 1195 trans-[Fe(PNP-iPr)(CO)2Cl]BF4
• Chemical name: (N,N'-bis(di-isopropylphosphino)-2,6-diaminopyridine)- -trans-bis(carbonyl)-chloro-iron(II) tetrafluoroborate
• Formula: C19 H33 B Cl F4 Fe N3 O2 P2
• Calculated formula: C19 H33 B Cl F4 Fe N3 O2 P2
• SMILES: [Fe]12(Cl)([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])C#[O].[B](F)(F)(F)[F-]
• 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: 8.0019 ± 0.0015 Å
• b: 29.868 ± 0.006 Å
• c: 11.398 ± 0.002 Å
• α: 90°
• β: 107.434 ± 0.004°
• γ: 90°
• Cell volume: 2599 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No