Information card for entry 4129462

Structure parameters

• Formula: C176 H202 Br8 F40 I10 N8 O23
• Calculated formula: C176 H202 Br8 F40 I10 N8 O23
• Title of publication: Concerted Halogen-Bonded Networks with N-Alkyl Ammonium Resorcinarene Bromides: From Dimeric Dumbbell to Capsular Architectures.
• Authors of publication: Pan, Fangfang; Beyeh, Ngong Kodiah; Rissanen, Kari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10406 - 10413
• a: 15.6129 ± 0.0007 Å
• b: 17.9004 ± 0.0005 Å
• c: 18.7393 ± 0.0006 Å
• α: 85.882 ± 0.003°
• β: 82.9 ± 0.003°
• γ: 80.848 ± 0.003°
• Cell volume: 5123.6 ± 0.3 ų
• Cell temperature: 123 ± 0.02 K
• Ambient diffraction temperature: 123 ± 0.02 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.2961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No