Information card for entry 7204494

Structure parameters

• Formula: C170.25 H216.75 Cl4 F6 N17 O16 P
• Calculated formula: C170.25 H216.75 Cl4 F6 N17 O16 P
• Title of publication: Dimeric capsules of tetraurea calix[4]arenes. MD simulations and X-ray structure, a comparison
• Authors of publication: Iris Thondorf; Frank Broda; Kari Rissanen; Myroslav Vysotsky; Volker Böhmer
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1796 - 1800
• a: 19.685 ± 0.005 Å
• b: 35.565 ± 0.005 Å
• c: 23.159 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.553 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 16197 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No