Information card for entry 7052640

Structure parameters

• Formula: C210 H412 K6 O206
• Calculated formula: C210 H300 K6 O206
• 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: 18.915 ± 0.012 Å
• b: 24.271 ± 0.016 Å
• c: 33.344 ± 0.019 Å
• α: 90°
• β: 99.883 ± 0.016°
• γ: 90°
• Cell volume: 15081 ± 16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.4596
• Residual factor for significantly intense reflections: 0.1566
• Weighted residual factors for significantly intense reflections: 0.2844
• Weighted residual factors for all reflections included in the refinement: 0.3805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No