Information card for entry 4075130

Structure parameters

• Common name: 869 [Fe(PNP-Ph)(bipy)(CH3CN)](BPh4)2.solv
• Formula: C89 H76 B2 Fe N6 P2
• Calculated formula: C89 H76 B2 Fe N6 P2
• SMILES: [Fe]123([P](Nc4[n]2c(N[P]1(c1ccccc1)c1ccccc1)ccc4)(c1ccccc1)c1ccccc1)([n]1ccccc1c1[n]3cccc1)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.659 ± 0.002 Å
• b: 13.706 ± 0.003 Å
• c: 24.476 ± 0.005 Å
• α: 89.319 ± 0.004°
• β: 79.691 ± 0.004°
• γ: 87.069 ± 0.004°
• Cell volume: 3843 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1422
• 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: No
• Has Fobs: No