Information card for entry 7707023

Structure parameters

• Formula: C98 H102 F12 Fe2 N6 P6 Ru
• Calculated formula: C98 H102 F12 Fe2 N6 P6 Ru
• SMILES: [Ru]12(C#[N][Fe]34567([P](c8ccccc8)(c8ccccc8)CC[P]3(c3ccccc3)c3ccccc3)[c]3(C)[c]5([c]6([c]4([c]73C)C)C)C)([n]3ccc(cc3c3[n]1ccc(c3)C)C)(C#[N][Fe]13456([P](c7ccccc7)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]3([c]5([c]6([c]41C)C)C)C)C)[n]1ccc(cc1c1[n]2ccc(c1)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tuning metal to metal charge transfer properties in cyanidometal-bridged complexes by changing the auxiliary ligand on the bridge.
• Authors of publication: Xu, Qing-Dou; Zeng, Chen; Su, Shao-Dong; Yang, Yu-Ying; Hu, Sheng-Min; Li, Ting-Ya; Wu, Xin-Tao; Sheng, Tian-Lu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 18
• Pages of publication: 6161 - 6169
• a: 21.111 ± 0.005 Å
• b: 15.961 ± 0.003 Å
• c: 34.384 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11586 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No