Information card for entry 4029187

Structure parameters

• Formula: C62 H44 N4 O4.5
• Calculated formula: C62 H44 N4 O4.5
• SMILES: c12cncc(n1)Oc1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)Oc1cncc(n1)Oc1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)O2.C1CCCO1
• Title of publication: Tetraphenylethylene-based expanded oxacalixarene: synthesis, structure, and its supramolecular grid assemblies directed by guests in the solid state.
• Authors of publication: Zhang, Chun; Wang, Zhen; Song, Song; Meng, Xianggao; Zheng, Yan-Song; Yang, Xiang-Liang; Xu, Hui-Bi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2729 - 2732
• a: 12.237 ± 0.004 Å
• b: 12.745 ± 0.004 Å
• c: 17.157 ± 0.006 Å
• α: 79.464 ± 0.006°
• β: 89.857 ± 0.006°
• γ: 65.497 ± 0.005°
• Cell volume: 2385.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1588
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No