Information card for entry 1555664

Structure parameters

• Formula: C100 H72.78 Br8 Cl10.5 O15.5
• Calculated formula: C100 H73.788 Br8 Cl10.5 O15.5
• Title of publication: Synthesis of Water-Soluble Deep-Cavity Cavitands.
• Authors of publication: Hillyer, Matthew B.; Gibb, Corinne L. D.; Sokkalingam, Punidha; Jordan, Jacobs H.; Ioup, Sarah E.; Mague, Joel T.; Gibb, Bruce C.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4048 - 4051
• a: 19.082 ± 0.005 Å
• b: 19.769 ± 0.005 Å
• c: 29.22 ± 0.008 Å
• α: 90.481 ± 0.004°
• β: 100.258 ± 0.003°
• γ: 92.601 ± 0.004°
• Cell volume: 10834 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.25
• Residual factor for significantly intense reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.3563
• Weighted residual factors for all reflections included in the refinement: 0.3799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No