Information card for entry 1551100

Structure parameters

• Formula: C62.25 H80.37 N17.12 O13 P
• Calculated formula: C65 H69.5 N17.5 O14 P
• SMILES: P(=O)([O-])([O-])[O-].O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)NCc2ccc(cc2)CNC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC
• Title of publication: Construction and interconversion of anion-coordination-based (‘aniono’) grids and double helicates modulated by counter-cations
• Authors of publication: Fan, Xiaoxia; Zhang, Dan; Jiang, Shiyu; Wang, Heng; Lin, Lin-Ting; Zheng, Bo; Xu, Wen-Hua; Zhao, Yanxia; Hay, Benjamin P.; Chan, Yi-Tsu; Yang, Xiao-Juan; Li, Xiaopeng; Wu, Biao
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.538 ± 0.0008 Å
• b: 15.2994 ± 0.0007 Å
• c: 51.669 ± 0.002 Å
• α: 90°
• β: 94.602 ± 0.001°
• γ: 90°
• Cell volume: 16971 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2709
• Weighted residual factors for all reflections included in the refinement: 0.2966
• 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