Information card for entry 4070453

Structure parameters

• Common name: cis/trans-Fe(PNPClpym-iPr)(CO)Br2.THF, (6b/7b.THF)
• Formula: C21 H39 Br2 Cl Fe N4 O2 P2
• Calculated formula: C21 H39 Br2 Cl Fe N4 O2 P2
• 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: 9.9382 ± 0.0004 Å
• b: 13.1119 ± 0.0005 Å
• c: 22.4446 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2924.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1195
• 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: Yes
• Has Fobs: No