Information card for entry 1505271

Structure parameters

• Formula: C48 H60 O8 S4
• Calculated formula: C48 H60 O8 S4
• SMILES: S1CCOc2c3cccc2Cc2cccc4c2OCCSCCOCCOCCSCCOc2c(Cc5cccc(C4)c5OCCSCCOCCOCC1)cccc2C3
• Title of publication: Calix[4]thiacrowns as ditopic hosts for homo- and heterobinuclear accommodation: first report of a chopsticks-type pi-coordination.
• Authors of publication: Lee, Jai Young; Kwon, Jongchul; Park, Chul Soon; Lee, Ji-Eun; Sim, Wonbo; Kim, Jong Seung; Seo, Joobeom; Yoon, Il; Jung, Jong Hwa; Lee, Shim Sung
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 493 - 496
• a: 18.5095 ± 0.0016 Å
• b: 11.1086 ± 0.001 Å
• c: 22.85 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4698.3 ± 0.7 ų
• Cell temperature: 546 ± 2 K
• Ambient diffraction temperature: 546 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No