Information card for entry 7714283

Structure parameters

• Formula: C99 H108 Cl2 F12 Fe2 N6 O4 P6 Ru
• Calculated formula: C99 H108 Cl2 F12 Fe2 N6 O4 P6 Ru
• SMILES: [Ru]([N]#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C)([N]#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([c]5([c]3([c]41C)C)C)C)C)([n]1ccc(OC)cc1)([n]1ccc(OC)cc1)([n]1ccc(OC)cc1)[n]1ccc(OC)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 13.786 ± 0.0002 Å
• b: 32.4422 ± 0.0004 Å
• c: 25.3027 ± 0.0004 Å
• α: 90°
• β: 100.979 ± 0.002°
• γ: 90°
• Cell volume: 11109.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No