Information card for entry 4075127

Structure parameters

• Common name: 1055 [Fe(PNP-TarMe)(CH3CN)3](BF4)2
• Formula: C23 H30 B2 F8 Fe N6 O12 P2
• Calculated formula: C23 H30 B2 F8 Fe N6 O12 P2
• SMILES: [Fe]12([P]3(Nc4[n]2c(N[P]21O[C@H](C(=O)OC)[C@H](O2)C(=O)OC)ccc4)O[C@H](C(=O)OC)[C@H](O3)C(=O)OC)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 8.8343 ± 0.0004 Å
• b: 11.0454 ± 0.0005 Å
• c: 35.9063 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3503.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No