Information card for entry 1550952

Structure parameters

• Formula: C37 H47 F6 N3 Ru2
• Calculated formula: C37 H47 F6 N3 Ru2
• SMILES: [Ru]1234567([N]89[Ru]%10%11%12%13([n]%14c(cc(cc%14)C(F)(F)F)[C]1=8[CH]2=[C]3(CC9)C(F)(F)F)(C#[N]C(C)(C)C)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site
• Authors of publication: Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru
• Journal of publication: Faraday Discussions
• Year of publication: 2019
• a: 10.3925 ± 0.0004 Å
• b: 11.225 ± 0.0005 Å
• c: 17.5502 ± 0.0008 Å
• α: 86.627 ± 0.002°
• β: 86.435 ± 0.001°
• γ: 63.919 ± 0.001°
• Cell volume: 1834.17 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No