Information card for entry 1569974

Structure parameters

• Formula: C50 H51 O12 P3
• Calculated formula: C50 H51 O12 P3
• SMILES: P1(=O)(Oc2c3c4c(OP(=O)(Oc5c(c6c(OP(=O)(Oc7c(c(c(O1)c(c7C)C)C3)C6)c1ccccc1)c(c5C)C)C4)c1ccccc1)c(C)c2C)c1ccccc1.O(CCOC)CCO
• 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: 21.6584 ± 0.0006 Å
• b: 8.6796 ± 0.0003 Å
• c: 27.2304 ± 0.0007 Å
• α: 90°
• β: 93.524 ± 0.001°
• γ: 90°
• Cell volume: 5109.3 ± 0.3 ų
• Cell temperature: 193.15 K
• Ambient diffraction temperature: 193.15 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: 0.0434
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No