Information card for entry 7230020

Structure parameters

• Formula: C25 H9 Cl O11 Ru3
• Calculated formula: C25 H9 Cl O11 Ru3
• SMILES: Clc1c(cccc1)C(=O)[C]12[Ru]34([Ru]5([Ru]13([C]=25c1ccccc1)(C#[O])(C#[O])C#[O])(C4=O)(C#[O])(C#[O])C#[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: 18.0137 ± 0.0009 Å
• b: 9.0328 ± 0.0005 Å
• c: 15.9733 ± 0.0008 Å
• α: 90°
• β: 90.808 ± 0.002°
• γ: 90°
• Cell volume: 2598.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No