Information card for entry 1569955

Structure parameters

• Formula: C53 H53 O10 P3
• Calculated formula: C53 H53 O10 P3
• SMILES: P1(=O)(Oc2c3Cc4c5Cc6c(OP(=O)(Oc5c(c(c4O1)C)C)c1ccccc1)c(c(c1OP(=O)(Oc(c(c2C)C)c3Cc61)c1ccccc1)C)C)c1ccccc1.O=C(CCC=C(C)C)C
• 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: 9.834 ± 0.0005 Å
• b: 16.3677 ± 0.0008 Å
• c: 16.5833 ± 0.0008 Å
• α: 60.844 ± 0.002°
• β: 86.001 ± 0.002°
• γ: 87.955 ± 0.003°
• Cell volume: 2325.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0683
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No