Information card for entry 4319355

Structure parameters

• Formula: C48 H53 F6 Fe2 N2 O3 P2 Re
• Calculated formula: C48 H53 F6 Fe2 N2 O3 P2 Re
• SMILES: [Re]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(O[C@H](C[N]2(CC[N]3(C[C@@H](O1)C)C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C)=O.[P](F)(F)(F)(F)(F)[F-].[Re]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(O[C@@H](C[N]2(CC[N]3(C[C@H](O1)C)C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C)=O.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Structures of a Tetradentate Ferrocenyl Ligand and Its Oxorhenium(V) Complex in Solution and in the Solid State
• Authors of publication: Otto Knoesen; Philippus L. Wessels; Helmar Görls; Simon Lotz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1199 - 1205
• a: 28.7628 ± 0.0003 Å
• b: 28.7628 ± 0.0003 Å
• c: 33.2935 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23853.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No