Information card for entry 7230022

Structure parameters

• Formula: C27 H12 O13 Ru3
• Calculated formula: C27 H12 O13 Ru3
• SMILES: [Ru]123([Ru]4([Ru]51([C]2(=[C]45c1ccccc1)C(=O)c1c(OC(=O)C)cccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C3=O)(C#[O])(C#[O])C#[O]
• 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: 36.9032 ± 0.0008 Å
• b: 36.9032 ± 0.0008 Å
• c: 8.9609 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12203.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No