Information card for entry 1569973

Structure parameters

• Formula: C52 H45 Br Cl O10 P3
• Calculated formula: C52 H45 Br Cl O10 P3
• SMILES: Brc1c(Cl)ccc(OC)c1.P1(=O)(Oc2c3c4Cc5c6c(OP(=O)(Oc7c(c(c(O1)c(c7C)C)C3)C6)c1ccccc1)c(c(c5OP(=O)(Oc4c(c2C)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: 7.3067 ± 0.0002 Å
• b: 17.8379 ± 0.0005 Å
• c: 18.2695 ± 0.0005 Å
• α: 95.467 ± 0.001°
• β: 92.247 ± 0.001°
• γ: 100.75 ± 0.001°
• Cell volume: 2324.79 ± 0.11 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No