Information card for entry 7230028

Structure parameters

• Formula: C36 H22 N2 O8 Ru2
• Calculated formula: C36 H22 N2 O8 Ru2
• SMILES: [Ru]1234([Ru]5([C]1(C(=O)c1c(cccc1)N)=[C]2(c1ccccc1)[C]3(=[C]45c1ccccc1)C(=O)c1c(cccc1)N)(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: 13.2308 ± 0.0005 Å
• b: 16.6116 ± 0.0006 Å
• c: 17.2975 ± 0.0006 Å
• α: 66.867 ± 0.001°
• β: 81.114 ± 0.001°
• γ: 68.604 ± 0.001°
• Cell volume: 3254.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No