Information card for entry 7052285

Structure parameters

• Formula: C92 H90 Co N6 Na O45 S8 Yb0.33
• Calculated formula: C92 H56 Co N6 Na O44.94 S8 Yb0.333333
• Title of publication: Unlocking the elusive binding cavity in p-sulfonatocalix[8]arene
• Authors of publication: Smith, Christopher B.; Barbour, Leonard J.; Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 991
• a: 32.197 ± 0.005 Å
• b: 32.197 ± 0.005 Å
• c: 71.112 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 63842 ± 19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.3762
• Residual factor for significantly intense reflections: 0.1801
• Weighted residual factors for significantly intense reflections: 0.4213
• Weighted residual factors for all reflections included in the refinement: 0.5215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No