Information card for entry 1566772

Structure parameters

• Formula: C67 H96 N15 O13 P
• Calculated formula: C67 H96 N15 O13 P
• SMILES: P(=O)([O-])([O-])[O-].O=C(Nc1c(NC(=O)Nc2c(NC(=O)Nc3c(NC(=O)N[C@H](c4ccccc4)C)cccc3)cccc2)cccc1)Nc1c(NC(=O)Nc2ccccc2NC(=O)N[C@H](c2ccccc2)C)cccc1.O.[N+](C)(C)(C)C.O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.CC(=O)C
• 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: 13.007 ± 0.0012 Å
• b: 20.8259 ± 0.0016 Å
• c: 13.9625 ± 0.0014 Å
• α: 90°
• β: 106.566 ± 0.003°
• γ: 90°
• Cell volume: 3625.2 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1797
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No