Information card for entry 7053784

Structure parameters

• Formula: C64 H102 O17
• Calculated formula: C64 H96 O17
• Title of publication: Guest molecule entrapment by both capsule and hydrocarbon sidechains in self-assembled pyrogallol[4]arenes
• Authors of publication: Kulikov, Oleg V.; Rath, Nigam P.; Zhou, Dan; Carasel, I. Alexandru; Gokel, George W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1563
• a: 21.5048 ± 0.0009 Å
• b: 21.5048 ± 0.0009 Å
• c: 21.5048 ± 0.0009 Å
• α: 91.042 ± 0.011°
• β: 91.042 ± 0.011°
• γ: 91.042 ± 0.011°
• Cell volume: 9940 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.4117
• Residual factor for significantly intense reflections: 0.1649
• Weighted residual factors for significantly intense reflections: 0.4189
• Weighted residual factors for all reflections included in the refinement: 0.5605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No