Information card for entry 7212976

Structure parameters

• Formula: C54 H58 O9
• Calculated formula: C54 H58 O9
• SMILES: O1c2c3cccc2Cc2c(OCCC)c(ccc2)Cc2cccc(c2OCCOc2ccccc2OCCOCCOc2ccccc2OCC1)Cc1cccc(C3)c1OCCC
• 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: 20.979 ± 0.005 Å
• b: 12.7224 ± 0.0011 Å
• c: 17.618 ± 0.006 Å
• α: 90°
• β: 98.88 ± 0.03°
• γ: 90°
• Cell volume: 4646 ± 2 ų
• Cell temperature: 283 K
• Ambient diffraction temperature: 283 K
• Number of distinct elements: 3
• 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: 0.2107
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No