Information card for entry 7213331

Structure parameters

• Chemical name: 25,26,27,28-tetrapropoxy- calix[4]arene-5,17-dicarboxylic acid 1,4-diaza[2,2,2]bicyclooctane salt
• Formula: C54 H69 N5 O8
• Calculated formula: C54 H69 N5 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: 10.754 ± 0.002 Å
• b: 12.014 ± 0.002 Å
• c: 21.851 ± 0.004 Å
• α: 100.97 ± 0.03°
• β: 96.83 ± 0.03°
• γ: 110.11 ± 0.03°
• Cell volume: 2550 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2264
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No