Information card for entry 7213335

Structure parameters

• Chemical name: 11,23-dibromo- 25,26,27,28-tetrapropoxycalix[4]arene- 5,17-dicarboxylic acid
• Formula: C42 H46 Br2 O8
• Calculated formula: C42 H46 Br2 O8
• Title of publication: Calix[4]arene-5,17-dicarboxylic acids and their interactions with aliphatic amines. Part 2. A crystal engineering approach
• Authors of publication: Krebs, Frederik C.; Jørgensen, Mikkel
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1935
• a: 12.505 ± 0.003 Å
• b: 24.822 ± 0.005 Å
• c: 12.722 ± 0.003 Å
• α: 90°
• β: 94.8 ± 0.03°
• γ: 90°
• Cell volume: 3935 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No