Information card for entry 7159093

Structure parameters

• Formula: C37 H30 O4
• Calculated formula: C37 H30 O4
• SMILES: O(C(=O)C1(Cc2c(c(c(c3ccc(cc3)C)cc2C#Cc2ccccc2)C#Cc2ccc(C)cc2)C1)C(=O)OC)C
• Title of publication: Fused diethynylbenzenes and phenanthrenes <i>via</i> arynes with alkynylsilanes.
• Authors of publication: Dong, Jie; Lei, Yu; Hu, Qiong; Zong, Lingli; Zhang, Ke; Zhang, Yajuan; Hu, Yimin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2715 - 2719
• a: 10.912 ± 0.005 Å
• b: 13.188 ± 0.006 Å
• c: 13.432 ± 0.007 Å
• α: 63.593 ± 0.006°
• β: 77.553 ± 0.007°
• γ: 72.143 ± 0.007°
• Cell volume: 1640.8 ± 1.4 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.1313
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No