Information card for entry 7714284

Structure parameters

• Formula: C96 H98 B3 F12 Fe2 N10 O4 P4 Ru
• Calculated formula: C96 H98 B3 F12 Fe2 N10 O4 P4 Ru
• SMILES: [Ru]([N]#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]4[cH]3[cH]51)([N]#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51)([n]1ccc(OC)cc1)([n]1ccc(OC)cc1)([n]1ccc(OC)cc1)[n]1ccc(OC)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC.CC#N
• 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: 15.4029 ± 0.0002 Å
• b: 36.5766 ± 0.0004 Å
• c: 17.9 ± 0.0002 Å
• α: 90°
• β: 108.324 ± 0.001°
• γ: 90°
• Cell volume: 9573.3 ± 0.2 ų
• Cell temperature: 99.98 ± 0.13 K
• Ambient diffraction temperature: 99.98 ± 0.13 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No