Information card for entry 7714285

Structure parameters

• Formula: C92 H92 B4 F16 Fe2 N8 O4 P4 Ru
• Calculated formula: C92 H92 B4 F16 Fe2 N8 O4 P4 Ru
• SMILES: [Ru]([N]#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]5[cH]3[cH]41)([n]1ccc(OC)cc1)([n]1ccc(OC)cc1)([n]1ccc(OC)cc1)([N]#C[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]5[cH]4[cH]31)[n]1ccc(cc1)OC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Different delocalized range in mixed valence cyanidometal-bridged Fe-Ru-Fe complexes controlled by terminal ligand substitution modification
• Authors of publication: Chen, Zeng; xu, qingdou; Liu, Xiao-Lin; Hu, Shengmin; Wu, Xintao; Sheng, Tianlu
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 14.2053 ± 0.0003 Å
• b: 15.3072 ± 0.0003 Å
• c: 23.6959 ± 0.0006 Å
• α: 82.436 ± 0.002°
• β: 78.481 ± 0.002°
• γ: 76.674 ± 0.002°
• Cell volume: 4892.96 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No