Information card for entry 7053250

Structure parameters

• Formula: C51 H72 O8
• Calculated formula: C51 H70 O8
• 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: 23.887 ± 0.005 Å
• b: 17.151 ± 0.003 Å
• c: 12.429 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5092 ± 1.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No