Information card for entry 7710987

Structure parameters

• Formula: C90 H85 F24 Fe2 N7 P8 Ru
• Calculated formula: C90 H85 F24 Fe2 N7 P8 Ru
• SMILES: [Ru]12([n]3cc(ccc3c3[n]1cc(C)cc3)C)(C#[N][Fe]13456([P](c7ccccc7)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]4[cH]3[cH]6[cH]51)([n]1cc(ccc1c1[n]2cc(C)cc1)C)C#[N][Fe]12345([P](c6ccccc6)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]2[cH]5[cH]41.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: The investigation on electron transfer properties between metal centers in binuclear and trinuclear cyanido-bridged mixed valence complexes with cis/trans-configuration
• Authors of publication: xu, qingdou; Chen, Zeng; Su, Shaodong; He, Yong; Liu, Yang; Hu, Shengmin; Wu, Xintao; Sheng, Tianlu
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 28.1279 ± 0.0006 Å
• b: 19.5282 ± 0.0004 Å
• c: 36.8338 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20232.3 ± 0.7 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No