Information card for entry 1569966

Structure parameters

• Formula: C51 H47 N2 O9 P3
• Calculated formula: C51 H47 N2 O9 P3
• 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: 9.546 ± 0.0005 Å
• b: 14.968 ± 0.0008 Å
• c: 16.9529 ± 0.0007 Å
• α: 69.511 ± 0.002°
• β: 76.368 ± 0.002°
• γ: 81.443 ± 0.002°
• Cell volume: 2199.29 ± 0.19 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No