Information card for entry 1513293

Structure parameters

• Formula: C21 H16 O4
• Calculated formula: C21 H16 O4
• SMILES: O(c1ccc(C(C)(C)c2ccc(OC(=O)C#C)cc2)cc1)C(=O)C#C
• Title of publication: Exploration of Effective Catalysts for Diyne Polycyclotrimerization, Synthesis of an Ester-Functionalized Hyperbranched Polyphenylene, and Demonstration of Its Utility as a Molecular Container with Implication for Controlled Drug Delivery
• Authors of publication: Liu, Jianzhao; Zhang, Li; Lam, Jacky W. Y.; Jim, Cathy K. W.; Yue, Yanan; Deng, Rui; Hong, Yuning; Qin, Anjun; Sung, Herman H. Y.; Williams, Ian D.; Jia, Guochen; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7367
• a: 12.0066 ± 0.0014 Å
• b: 11.9882 ± 0.0014 Å
• c: 12.0112 ± 0.0014 Å
• α: 90°
• β: 99.613 ± 0.001°
• γ: 90°
• Cell volume: 1704.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No