Information card for entry 7052639

Structure parameters

• Formula: C112 H206 K4 O103
• Calculated formula: C112 H156 K4 O103
• Title of publication: Inclusion of potassium 4,4′-biphenyldicarboxylate into β-cyclodextrin: the design and synthesis of an organic secondary building unit
• Authors of publication: Fernandes, José A.; Paz, Filipe A. Almeida; Braga, Susana S.; Ribeiro-Claro, Paulo J. A.; Rocha, João
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 1280
• a: 14.9804 ± 0.0015 Å
• b: 15.6008 ± 0.0015 Å
• c: 19.252 ± 0.002 Å
• α: 84.728 ± 0.003°
• β: 75.56 ± 0.003°
• γ: 75.295 ± 0.003°
• Cell volume: 4212.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2978
• Residual factor for significantly intense reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.2808
• Weighted residual factors for all reflections included in the refinement: 0.3097
• Goodness-of-fit parameter for all reflections included in the refinement: 2.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No