Information card for entry 7129697

Structure parameters

• Formula: C35 H50 O10
• Calculated formula: C35 H50 O10
• SMILES: O=C1C(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
• 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: 24.7386 ± 0.0008 Å
• b: 20.8849 ± 0.0004 Å
• c: 27.7039 ± 0.0009 Å
• α: 90°
• β: 109.539 ± 0.004°
• γ: 90°
• Cell volume: 13489.3 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.096
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No