Information card for entry 7714277

Structure parameters

• Formula: C44 H74 N2 Ru2
• Calculated formula: C44 H74 N2 Ru2
• SMILES: [Ru]123456([Ru]789%10%11%12%13([N]%141=[C]8(CCC%14)[C]19=[N]27CCCCC1)[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: 10.7555 ± 0.0003 Å
• b: 35.2527 ± 0.0011 Å
• c: 11.1031 ± 0.0004 Å
• α: 90°
• β: 97.625 ± 0.001°
• γ: 90°
• Cell volume: 4172.6 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No