Information card for entry 7213333

Structure parameters

• Chemical name: 11,23-dibromo- 25,26,27,28-tetrapropoxycalix[4]arene- 5,17-dicarboxylic acid bis-diethylamine salt
• Formula: C53 H73 Br2 Cl2 N3 O8
• Calculated formula: C53.02 H73.02 Br2 Cl1.976 N3.012 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: 17.865 ± 0.003 Å
• b: 17.865 ± 0.003 Å
• c: 17.263 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5509.6 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No