Information card for entry 4128714

Structure parameters

• Formula: C30 H31 N O6
• Calculated formula: C30 H31 N O6
• SMILES: CC(=O)C1=CC(=Cc2c(C)c3c(cc(cc3)c3cc(c(c(c3)OC)OC)OC)n2C1CC(=O)C)C(=O)C
• Title of publication: Chalcogen-Chalcogen Bonding Catalysis Enables Assembly of Discrete Molecules.
• Authors of publication: Wang, Wei; Zhu, Haofu; Liu, Shuya; Zhao, Zhiguo; Zhang, Liang; Hao, Jingcheng; Wang, Yao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9175 - 9179
• a: 12.628 ± 0.004 Å
• b: 11.193 ± 0.003 Å
• c: 18.905 ± 0.005 Å
• α: 90°
• β: 105.154 ± 0.003°
• γ: 90°
• Cell volume: 2579.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.092
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No