Information card for entry 7129698

Structure parameters

• Formula: C44 H64 Cl4 O12
• Calculated formula: C44 H64 Cl4 O12
• SMILES: C1(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)CC1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Alkali metal ion binding using cyclic polyketones
• Authors of publication: Ozawa, Narito; Shivakumar, Kilingaru I.; Murugavel, Muthuchamy; Inaba, Yuya; Yoneda, Tomoki; Ide, Yuki; Pirillo, Jenny; Hijikata, Yuh; Inokuma, Yasuhide
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 21.2562 ± 0.0007 Å
• b: 11.176 ± 0.0003 Å
• c: 22.0433 ± 0.0007 Å
• α: 90°
• β: 113.739 ± 0.004°
• γ: 90°
• Cell volume: 4793.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0562
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No