Information card for entry 7703547

Structure parameters

• Formula: C34 H18 Br2 N2 O10 Ru3
• Calculated formula: C34 H18 Br2 N2 O10 Ru3
• SMILES: Brc1ccc(cc1)[N]1=Cc2c(cccc2)[O]2[Ru]34(C#[O])(C#[O])[N](c5ccc(Br)cc5)=Cc5ccccc5[O]3[Ru]12(C#[O])(C#[O])[Ru]4(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: 9.9227 ± 0.0005 Å
• b: 12.457 ± 0.0006 Å
• c: 16.0614 ± 0.0008 Å
• α: 80.584 ± 0.001°
• β: 74.32 ± 0.001°
• γ: 67.518 ± 0.001°
• Cell volume: 1762.1 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No