Information card for entry 4065854

Structure parameters

• Common name: 1243 trans-[Fe(PNP-iPr)(CO)2Cl]CF3SO3
• Chemical name: (N,N'-bis(di-isopropylphosphino)-2,6-diaminopyridine)- -trans-bis(carbonyl)-chloro-iron(II) trifluoromethanesulfonate
• Formula: C20 H33 Cl F3 Fe N3 O5 P2 S
• Calculated formula: C20 H33 Cl F3 Fe N3 O5 P2 S
• 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].S(=O)(=O)([O-])C(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: 11.3222 ± 0.0007 Å
• b: 10.2793 ± 0.0006 Å
• c: 12.6768 ± 0.0008 Å
• α: 90°
• β: 111.342 ± 0.001°
• γ: 90°
• Cell volume: 1374.21 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No