Information card for entry 4129465

Structure parameters

• Formula: C80 H126 Br4 F12 I3 N4 O11.5
• Calculated formula: C80 H126 Br4 F12 I3 N4 O11.5
• 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: 12.2852 ± 0.0004 Å
• b: 20.8278 ± 0.0008 Å
• c: 22.1139 ± 0.001 Å
• α: 63.822 ± 0.004°
• β: 88.73 ± 0.003°
• γ: 74.389 ± 0.003°
• Cell volume: 4860 ± 0.4 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.1187
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No