Information card for entry 7212977

Structure parameters

• Formula: C62 H74 O9
• Calculated formula: C62 H74 O9
• SMILES: O1c2c3cccc2Cc2cccc(c2OCCC)Cc2cccc(c2OC[C@@H](Oc2ccccc2OCCOCCOc2ccccc2O[C@H](CCCC)C1)CCCC)Cc1cccc(c1OCCC)C3
• Title of publication: Calix[4]arene dibenzocrown ethers as caesium selective extractants
• Authors of publication: Kim, Jong Seung; Pang, Jin Hyun; Yu, Ill Yong; Lee, Won Ku; Suh, Il Hwan; Kim, Jong Kuk; Cho, Moon Hwan; Kim, Eun Tae; Ra, Do Young
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 4
• Pages of publication: 837
• a: 13.11 ± 0.004 Å
• b: 18.355 ± 0.003 Å
• c: 11.861 ± 0.01 Å
• α: 90°
• β: 97.92 ± 0.04°
• γ: 90°
• Cell volume: 2827 ± 3 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2116
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No