Information card for entry 7110761

Structure parameters

• Formula: C209 H255 O50.5 S10.5
• Calculated formula: C209 H223 O50.5 S10.5
• Title of publication: The self-assembly of benzyl alcohol derived deep-cavity cavitands: a new, highly efficient moiety for irreversible assemblies?
• Authors of publication: Gibb, Corinne L. D.; Stevens, Edwin D.; Gibb, Bruce C.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 363
• a: 20.068 ± 0.002 Å
• b: 19.803 ± 0.002 Å
• c: 25.31 ± 0.003 Å
• α: 90°
• β: 92.747 ± 0.002°
• γ: 90°
• Cell volume: 10046.8 ± 1.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.253
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.3005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No