Information card for entry 7101386

Structure parameters

• Formula: C62.7 H88.05 Br4 N1.35 O12
• Calculated formula: C60.88 H73.75 Br3.65 N1.38 O12
• Title of publication: Synthesis and structural characterisation of lower rim halogenated pyrogallol[4]arenes: bi-layers and hexameric nano-capsules
• Authors of publication: Scott J. Dalgarno; Nicholas P. Power; Jcohen Antesberger; Robert M. McKinlay; Jerry L. Atwood
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 36
• a: 36.984 ± 0.003 Å
• b: 36.984 ± 0.003 Å
• c: 25.824 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 30590 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2856
• Residual factor for significantly intense reflections: 0.1743
• Weighted residual factors for significantly intense reflections: 0.4286
• Weighted residual factors for all reflections included in the refinement: 0.4637
• Goodness-of-fit parameter for all reflections included in the refinement: 2.606
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No