Information card for entry 4129463

Structure parameters

• Formula: C76 H98 Br4 F8 I4 N4 O14
• Calculated formula: C76 H98 Br4 F8 I4 N4 O14
• 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: 18.2858 ± 0.0013 Å
• b: 18.2858 ± 0.0013 Å
• c: 29.8612 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9984.7 ± 1 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.3203
• Residual factor for significantly intense reflections: 0.2404
• Weighted residual factors for significantly intense reflections: 0.5631
• Weighted residual factors for all reflections included in the refinement: 0.6355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.602
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No