Information card for entry 1566773

Structure parameters

• Formula: C77 H44 Cl2 N12 O5
• Calculated formula: C77 H116 Cl2 N12 O5
• SMILES: [Cl-].[Cl-].O=C(Nc1c(NC(=O)N[C@H](c2ccccc2)C)cccc1)Nc1c(NC(=O)Nc2c(NC(=O)Nc3ccccc3NC(=O)N[C@H](c3ccccc3)C)cccc2)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 11.9428 ± 0.0005 Å
• b: 25.5121 ± 0.0009 Å
• c: 12.5127 ± 0.0004 Å
• α: 90°
• β: 92.975 ± 0.001°
• γ: 90°
• Cell volume: 3807.3 ± 0.2 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: 0.0434
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No