Information card for entry 7102096

Structure parameters

• Formula: C46 H61 Cl5 Cs N O15
• Calculated formula: C46 H61 Cl5 Cs N O15
• Title of publication: Ionic dimeric pyrogallol[4]arene capsules.
• Authors of publication: Dalgarno, Scott J; Power, Nicholas P; Atwood, Jerry L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 33
• Pages of publication: 3447 - 3449
• a: 21.015 ± 0.01 Å
• b: 13.189 ± 0.006 Å
• c: 18.318 ± 0.009 Å
• α: 90°
• β: 101.325 ± 0.008°
• γ: 90°
• Cell volume: 4978 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No