Information card for entry 7150801

Structure parameters

• Formula: C54 H56 O6
• Calculated formula: C54 H56 O6
• Title of publication: Intramolecular direct arylation in an A,C-functionalized calix[4]arene
• Authors of publication: Barton, Olaf G.; Neumann, B.; Stammler, H.-G.; Mattay, Jochen
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 104 - 111
• a: 17.3668 ± 0.0007 Å
• b: 11.4423 ± 0.0003 Å
• c: 23.2936 ± 0.0009 Å
• α: 90°
• β: 108.973 ± 0.0017°
• γ: 90°
• Cell volume: 4377.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No