Information card for entry 4075129

Structure parameters

• Common name: 1042 [Fe(PNP-BIPOL)(CH3CN)3].BF4.CH3CN
• Formula: C37 H32 B F4 Fe N7 O4 P2
• Calculated formula: C37 H32 B F4 Fe N7 O4 P2
• Title of publication: Achiral and Chiral Transition Metal Complexes with Modularly Designed Tridentate PNP Pincer-Type Ligands Based on N-Heterocyclic Diamines
• Authors of publication: Benito-Garagorri, David; Becker, Eva; Wiedermann, Julia; Lackner, Wolfgang; Pollak, Martin; Mereiter, Kurt; Kisala, Joanna; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1900
• a: 12.7153 ± 0.0006 Å
• b: 13.1428 ± 0.0006 Å
• c: 13.1741 ± 0.0006 Å
• α: 63.936 ± 0.001°
• β: 73.814 ± 0.001°
• γ: 86.801 ± 0.001°
• Cell volume: 1893.62 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No