Information card for entry 7230021

Structure parameters

• Formula: C46 H32 Cl2 O3
• Calculated formula: C46 H32 Cl2 O3
• SMILES: O=C(c1ccccc1)c1c(c2ccccc2)c(C(=O)c2ccccc2)c(c2ccccc2)c(c1c1ccccc1)C(=O)c1ccccc1.ClCCl
• 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: 12.3207 ± 0.0004 Å
• b: 12.5368 ± 0.0004 Å
• c: 24.013 ± 0.0008 Å
• α: 85.154 ± 0.001°
• β: 84.179 ± 0.001°
• γ: 80.72 ± 0.001°
• Cell volume: 3632.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No