Information card for entry 1550955

Structure parameters

• Formula: C32 H40 N2 Ru2
• Calculated formula: C32 H40 N2 Ru2
• SMILES: [Ru]1234567([RuH]89%10%11%12([N]%131c1c(C=C[CH]8=%13)ccc8c1[n]2ccc8)([c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[H]7)[c]1([c]3([c]4([c]5([c]61C)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: 10.8926 ± 0.0009 Å
• b: 16.1224 ± 0.0014 Å
• c: 16.4294 ± 0.0012 Å
• α: 89.244 ± 0.002°
• β: 78.917 ± 0.002°
• γ: 77.643 ± 0.002°
• Cell volume: 2764.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No