Information card for entry 7230026

Structure parameters

• Formula: C46 H29 Cl2 N3 O9
• Calculated formula: C46 H29 Cl2 N3 O9
• SMILES: O=C(c1c(c(c(c(c1c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccc(N(=O)=O)cc1.C(Cl)Cl
• 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: 11.8853 ± 0.0006 Å
• b: 29.8669 ± 0.0014 Å
• c: 12.3141 ± 0.0006 Å
• α: 90°
• β: 115.109 ± 0.002°
• γ: 90°
• Cell volume: 3958.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2251
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No