Information card for entry 1569950

Structure parameters

• Formula: C45 H39 O9 P3
• Calculated formula: C45 H39 O9 P3
• SMILES: P1(=O)(Oc2c3c4Cc5c6Cc7c(C3)c(O1)c(c(c7OP(=O)(Oc6c(c(c5OP(=O)(Oc4c(c2C)C)c1ccccc1)C)C)c1ccccc1)C)C)c1ccccc1
• Title of publication: Host-guest system of a phosphorylated macrocycle assisting structure determination of oily molecules in single-crystal form.
• Authors of publication: Jiao, Jianmin; Li, Heng; Xie, Wang; Zhao, Yue; Lin, Chen; Jiang, Juli; Wang, Leyong
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 11402 - 11409
• a: 9.7038 ± 0.0004 Å
• b: 21.6692 ± 0.0009 Å
• c: 18.5069 ± 0.0008 Å
• α: 90°
• β: 94.236 ± 0.003°
• γ: 90°
• Cell volume: 3880.9 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No