Information card for entry 1566771

Structure parameters

• Formula: C99 H134 N20 O15.5 P
• Calculated formula: C99 H119.5 N20 O15.5 P
• SMILES: c1ccccc1[C@H](C)NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)N[C@@H](C)c1ccccc1.c1ccccc1[C@H](C)NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)N[C@@H](C)c1ccccc1.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.CC(=O)C.CC(C)=O.CC(C)=O.[O-]P(=O)([O-])[O-].C(#N)C.O
• Title of publication: Anion-coordination-driven single-double helix switching and chiroptical molecular switch based on oligoureas
• Authors of publication: Li, Hongfei; Kou, Lei; Liang, Lin; Li, Boyang; Zhao, Wei; Yang, Xiao-Juan; Wu, Biao
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.8456 ± 0.0013 Å
• b: 13.8504 ± 0.0012 Å
• c: 26.594 ± 0.002 Å
• α: 98.63 ± 0.003°
• β: 90.112 ± 0.003°
• γ: 101.91 ± 0.003°
• Cell volume: 4930.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.98 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No