Information card for entry 4134558

Structure parameters

• Formula: C48 H12 Cl9 F24 N5 O4
• Calculated formula: C48 H12 Cl9 F24 N5 O4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.F[C@]12C3=C(C4=NC(=C(c5[nH]c(C(=C6N=C(OC6=O)C(=C(N3)[C@@]1(F)CN(C2)C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c(F)c5F)c1c(F)c(F)c(F)c(F)c1F)C(=O)O4)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Split and Use: Structural Isomers for Diagnosis and Therapy.
• Authors of publication: Ning, YingYing; Liu, Yi-Wei; Yang, Zi-Shu; Yao, Yuhang; Kang, Lei; Sessler, Jonathan L.; Zhang, Jun-Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 16.3562 ± 0.0006 Å
• b: 10.8491 ± 0.0004 Å
• c: 30.2782 ± 0.001 Å
• α: 90°
• β: 90.232 ± 0.003°
• γ: 90°
• Cell volume: 5372.8 ± 0.3 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No