Information card for entry 7714279

Structure parameters

• Formula: C43 H70 N2 O Ru2
• Calculated formula: C43 H70 N2 O Ru2
• SMILES: [Ru]1234567([Ru]89%10%11%12([N]%131=[C]8(CCC%13)[CH]1=[N]2CCC1)(C3=O)[c]1([cH]9[c]%10([c]%11([cH]%121)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]4[c]5([c]6([cH]71)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: 12.2704 ± 0.0005 Å
• b: 16.9468 ± 0.0007 Å
• c: 20.4301 ± 0.0009 Å
• α: 90°
• β: 104.068 ± 0.002°
• γ: 90°
• Cell volume: 4120.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No