Information card for entry 1569952

Structure parameters

• Formula: C81 H96 N3 O9 P3
• Calculated formula: C81 H96 N3 O9 P3
• SMILES: CC(c1c(c(C(C)C)ccc1)N)C.c12c(c(c3c4c1Cc1c(c(c(c5c1Cc1c(c(c(c(c1C4)OP(=O)(O3)c1ccccc1)C)C)OP(=O)(c1ccccc1)O5)C)C)OP(=O)(c1ccccc1)O2)C)C.CC(c1c(c(C(C)C)ccc1)N)C.CC(c1c(c(C(C)C)ccc1)N)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: 26.6062 ± 0.0004 Å
• b: 26.6062 ± 0.0004 Å
• c: 26.6062 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18834.3 ± 0.5 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 5
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2279
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No