Information card for entry 4075131

Structure parameters

• Common name: 872 [Fe(PNP-Ph)(terpy)](BF4)2.solv
• Formula: C44 H36 B2 F8 Fe N6 P2
• Calculated formula: C44 H36 B2 F8 Fe N6 P2
• SMILES: [Fe]1234([P](Nc5[n]2c(N[P]1(c1ccccc1)c1ccccc1)ccc5)(c1ccccc1)c1ccccc1)[n]1c(c2[n]3cccc2)cccc1c1[n]4cccc1.[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: 10.9571 ± 0.0005 Å
• b: 14.155 ± 0.0006 Å
• c: 31.6243 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4904.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No