Information card for entry 4075124

Structure parameters

• Common name: 857 [Fe(PNP-Ph)(CH3CN)3](BF4)2+3(CH3CN)
• Formula: C41 H43 B2 F8 Fe N9 P2
• Calculated formula: C41 H43 B2 F8 Fe N9 P2
• SMILES: [Fe]12([P](Nc3[n]2c(N[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC
• 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: 16.3735 ± 0.0008 Å
• b: 11.6332 ± 0.0006 Å
• c: 24.4946 ± 0.0013 Å
• α: 90°
• β: 99.322 ± 0.001°
• γ: 90°
• Cell volume: 4604 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No