Information card for entry 4129461

Structure parameters

• Formula: C77 H121 Br4 Cl3 F8 I2 N4 O10
• Calculated formula: C77 H121 Br4 Cl3 F8 I2 N4 O10
• 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: 12.402 ± 0.0002 Å
• b: 22.5922 ± 0.0003 Å
• c: 33.1865 ± 0.0006 Å
• α: 77.6713 ± 0.0014°
• β: 89.4968 ± 0.0015°
• γ: 82.941 ± 0.0014°
• Cell volume: 9013.7 ± 0.3 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No