Information card for entry 7230019

Structure parameters

• Formula: C45 H30 O3
• Calculated formula: C45 H30 O3
• SMILES: O=C(c1c(c(c(c(c1c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 6.5834 ± 0.0004 Å
• b: 12.571 ± 0.0008 Å
• c: 20.2038 ± 0.0013 Å
• α: 97.333 ± 0.002°
• β: 94.773 ± 0.002°
• γ: 102.775 ± 0.002°
• Cell volume: 1606.57 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No