Information card for entry 1505270

Structure parameters

• Formula: C48.5 H60 O10 S2
• Calculated formula: C48.5 H56 O10 S2
• 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: 14.0769 ± 0.0008 Å
• b: 10.8418 ± 0.0006 Å
• c: 30.997 ± 0.0017 Å
• α: 90°
• β: 98.333 ± 0.001°
• γ: 90°
• Cell volume: 4680.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1259
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No