Information card for entry 4070452

Structure parameters

• Common name: trans-Fe(PNPClpym-iPr)(CO)Cl2.THF, (5b.THF)
• Formula: C21 H39 Cl3 Fe N4 O2 P2
• Calculated formula: C21 H39 Cl3 Fe N4 O2 P2
• SMILES: [Fe]12(Cl)(Cl)([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)cc(Cl)n3)(C(C)C)C(C)C)C#[O].O1CCCC1
• Title of publication: Striking Differences between the Solution and Solid-State Reactivity of Iron PNP Pincer Complexes with Carbon Monoxide
• Authors of publication: Benito-Garagorri, David; Alves, Luis Gonçalo; Puchberger, Michael; Mereiter, Kurt; Veiros, Luis F.; Calhorda, Maria José; Carvalho, Maria Deus; Ferreira, Liliana P.; Godinho, Margarida; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 6902
• a: 13.091 ± 0.0009 Å
• b: 9.9454 ± 0.0007 Å
• c: 22.7475 ± 0.0016 Å
• α: 90°
• β: 104.545 ± 0.001°
• γ: 90°
• Cell volume: 2866.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No