Information card for entry 7247479

Structure parameters

• Formula: C20 H23 N5 O4
• Calculated formula: C20 H23 N5 O4
• SMILES: Nc1[nH]c(=O)nc2c1nc(n2Cc1ccc(cc1)CO)c1ccccc1.OC.O
• Title of publication: Design and synthesis of covalently tethered “isoG-star” as a recyclable host for selective cesium separation
• Authors of publication: Liu, Mengjia; He, Ying; Wojtas, Lukasz; Shi, Xiaodong
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 8494 - 8499
• a: 11.4448 ± 0.0003 Å
• b: 8.3202 ± 0.0002 Å
• c: 20.9237 ± 0.0006 Å
• α: 90°
• β: 104.738 ± 0.001°
• γ: 90°
• Cell volume: 1926.87 ± 0.09 ų
• Cell temperature: 134.68 K
• Ambient diffraction temperature: 134.68 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No