Information card for entry 7714278

Structure parameters

• Formula: C46 H76 N2 Ru2
• Calculated formula: C46 H76 N2 Ru2
• SMILES: [Ru]1234567([RuH]89%10%11%12([N]%131=[C]8(CCCCC%13)c1[n]2ccc(c1)C)([c]1([cH]9[c]%10([c]%11([cH]%121)C(C)(C)C)C(C)(C)C)C(C)(C)C)[H]7)[c]1([cH]3[c]4([c]5([cH]61)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: 18.4357 ± 0.0008 Å
• b: 11.3913 ± 0.0006 Å
• c: 20.9382 ± 0.001 Å
• α: 90°
• β: 102.307 ± 0.001°
• γ: 90°
• Cell volume: 4296.1 ± 0.4 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: 0.0753
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No