Information card for entry 7230018

Structure parameters

• Formula: C42 H32 N2 O12 Ru2
• Calculated formula: C42 H32 N2 O12 Ru2
• SMILES: [Ru]1234([Ru]5([C]2(=[C]1(C(=O)c1ccc(cc1)N(=O)=O)[C]4(=[C]35C(=O)c1ccc(cc1)N(=O)=O)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].CCCCCC
• Title of publication: Electronic and steric effects of substituents in 1,3-diphenylprop-2-yn-1-one during its reaction with Ru3(CO)12
• Authors of publication: Xu, Lei; Li, Shasha; Jiang, Liping; Zhang, Guofang; Zhang, Weiqiang; Gao, Ziwei
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 4354
• a: 9.0471 ± 0.0006 Å
• b: 12.5948 ± 0.0009 Å
• c: 18.3765 ± 0.0012 Å
• α: 102.293 ± 0.002°
• β: 90.06 ± 0.002°
• γ: 102.35 ± 0.002°
• Cell volume: 1996.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No