Information card for entry 4075132

Structure parameters

• Common name: 934 [Fe(PNP-Ph)2](BF4)2
• Formula: C58 H50 B2 F8 Fe N6 P4
• Calculated formula: C58 H50 B1.72 F9.30533 Fe N6 P4
• 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: 25.3728 ± 0.0004 Å
• b: 25.3728 ± 0.0004 Å
• c: 25.3728 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16334.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No