Information card for entry 7703549

Structure parameters

• Formula: C36 H24 N2 O12 Ru3
• Calculated formula: C36 H24 N2 O12 Ru3
• SMILES: [Ru]1234([Ru]5([Ru]1(C#[O])(C#[O])(C#[O])C#[O])([N](=Cc1c([O]45)cccc1)c1ccc(OC)cc1)([O]3c1c(C=[N]2c2ccc(OC)cc2)cccc1)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Aerobic oxidation of primary benzylic amines to amides and nitriles catalyzed by ruthenium carbonyl clusters carrying N,O-bidentate ligands.
• Authors of publication: Yan, Xinlong; Dong, Qing; Li, Ying; Meng, Lizhen; Hao, Zhiqiang; Han, Zhangang; Lu, Guo-Liang; Lin, Jin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 3480 - 3487
• a: 11.4233 ± 0.0011 Å
• b: 12.1695 ± 0.0012 Å
• c: 15.1533 ± 0.0014 Å
• α: 70.483 ± 0.001°
• β: 87.865 ± 0.002°
• γ: 78.592 ± 0.001°
• Cell volume: 1945.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No