Information card for entry 4327974

Structure parameters

• Formula: C65 H55 B N8 Ru
• Calculated formula: C65 H55 B N8 Ru
• SMILES: [Ru]1234([n]5ccccc5c5c4c(c(cc5C)C)c4[n]1cccc4)[n]1c4ccccc4n(c1c1[n]2c(ccc1)c1[n]3c2c(n1C)cccc2)C.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tuning of Redox Potentials by Introducing a Cyclometalated Bond to Bis-tridentate Ruthenium(II) Complexes Bearing Bis(N-methylbenzimidazolyl)benzene or -pyridine Ligands
• Authors of publication: Wen-Wen Yang; Yu-Wu Zhong; Shinpei Yoshikawa; Jiang-Yang Shao; Shigeyuki Masaoka; Ken Sakai; Jiannian Yao; Masa-aki Haga
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 890 - 899
• a: 17.0541 ± 0.0019 Å
• b: 14.2024 ± 0.0015 Å
• c: 20.996 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5085.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No