Information card for entry 7053249

Structure parameters

• Formula: C49 H64 O6
• Calculated formula: C49 H64 O6
• Title of publication: Conformational behaviour and first crystal structures of a calix[4]arene featuring a laterally positioned carboxylic acid function in unsolvated and solvent-complexed forms
• Authors of publication: Gruber, Tobias; Gruner, Margit; Fischer, Conrad; Seichter, Wilhelm; Bombicz, Petra; Weber, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 250
• a: 10.0674 ± 0.0008 Å
• b: 13.3559 ± 0.0009 Å
• c: 33.067 ± 0.002 Å
• α: 90°
• β: 98.054 ± 0.002°
• γ: 90°
• Cell volume: 4402.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1057
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No