Information card for entry 4070451

Structure parameters

• Common name: Fe(PNPClpym-iPr)Br2.THF, (3b).THF
• Formula: C20 H39 Br2 Cl Fe N4 O P2
• Calculated formula: C20 H39 Br2 Cl Fe N4 O P2
• SMILES: [Fe]12(Br)(Br)[P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)cc(Cl)n3)(C(C)C)C(C)C.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: 14.1196 ± 0.0006 Å
• b: 13.2696 ± 0.0006 Å
• c: 15.9627 ± 0.0007 Å
• α: 90°
• β: 91.258 ± 0.001°
• γ: 90°
• Cell volume: 2990.1 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No