Information card for entry 7714274

Structure parameters

• Formula: C42 H70 N2 Ru2
• Calculated formula: C42 H70 N2 Ru2
• SMILES: [Ru]123456([Ru]789%10%11%12%13([N]%141=[C]8(CCC%14)[C]19=[N]27CCC1)[c]1([cH]%10[c]%11([c]%12([cH]%131)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]5([c]4([cH]31)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of Diruthenium μ-η4-α-Diimine Complex via Dehydrogenative Coupling of Cyclic Amines and Its Role in Dehydrogenative Oxidation of Pyrrolidine
• Authors of publication: Takao, Toshihiro; Shimogawa, Ryuichi; Fujita, Ryosuke; Egawa, Shu
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.5579 ± 0.0005 Å
• b: 33.9623 ± 0.0012 Å
• c: 11.0622 ± 0.0005 Å
• α: 90°
• β: 97.352 ± 0.001°
• γ: 90°
• Cell volume: 3934 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No