Information card for entry 1569951

Structure parameters

• Formula: C51 H49 O11 P3
• Calculated formula: C51 H49 O11 P3
• SMILES: P1(=O)(Oc2c3c4Cc5c6Cc7c(OP(=O)(Oc6c(c(c5OP(=O)(Oc4c(c2C)C)c2ccccc2)C)C)c2ccccc2)c(c(c(O1)c7C3)C)C)c1ccccc1.O=C(C)CCC(=O)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: 9.5934 ± 0.0004 Å
• b: 16.0924 ± 0.0006 Å
• c: 16.5046 ± 0.0007 Å
• α: 61.503 ± 0.001°
• β: 88.68 ± 0.002°
• γ: 84.59 ± 0.002°
• Cell volume: 2228.61 ± 0.16 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0751
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No