Information card for entry 1550953

Structure parameters

• Formula: C32 H42 N2 Ru2
• Calculated formula: C32 H42 N2 Ru2
• SMILES: [Ru]12345678([Ru]9%10%11%12%13([n]%141[c]3(cc(cc%14)C)[c]14[n]29ccc(c1)C)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)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: 21.875 ± 0.003 Å
• b: 17.503 ± 0.002 Å
• c: 16.448 ± 0.002 Å
• α: 90°
• β: 112.87 ± 0.008°
• γ: 90°
• Cell volume: 5802.5 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No