Information card for entry 1566770

Structure parameters

• Formula: C54 H78 Cl2 N10 O4
• Calculated formula: C54 H78 Cl2 N10 O4
• 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: 20.799 ± 0.0005 Å
• b: 14.2717 ± 0.0004 Å
• c: 20.0159 ± 0.0006 Å
• α: 90°
• β: 114.881 ± 0.001°
• γ: 90°
• Cell volume: 5390 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No