Information card for entry 2006547

Structure parameters

• Chemical name: 5,11,17,23-tetra(methylthio)-25,26,27,28-tetrapropoxy-calix[4]arene
• Formula: C44 H56 O4 S4
• Calculated formula: C44 H56 O4 S4
• Title of publication: The Cone Conformer of a Tetrakis(methylthio)tetrapropoxycalix[4]arene
• Authors of publication: Schultz, Thomas M.; Hazell, Rita G.; Larsen, Mogens
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1495 - 1497
• a: 12.479 ± 0.003 Å
• b: 27.145 ± 0.008 Å
• c: 12.591 ± 0.004 Å
• α: 90°
• β: 97.4 ± 0.01°
• γ: 90°
• Cell volume: 4230 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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 significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.466
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No