Information card for entry 4333049

Structure parameters

• Formula: C64 H77 Li5 O11 S4
• Calculated formula: C64 H77 Li5 O11 S4
• Title of publication: Alkali-Metalated Forms of Thiacalix[4]arenes
• Authors of publication: Zeller, Jürgen; Radius, Udo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9487 - 9492
• a: 13.4487 ± 0.0019 Å
• b: 13.4487 ± 0.0019 Å
• c: 18.57 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3358.7 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No