Information card for entry 7213329

Structure parameters

• Chemical name: 5,17-Bis((E)-(2-phenyl-1-ethenyl)-11,23-dibromo- 25,26,27,28-tetrapropoxycalix[4]arene
• Formula: C56 H58 Br2 O4
• Calculated formula: C56 H58 Br2 O4
• SMILES: C1c2cc(Br)cc(c2OCCC)Cc2cc(cc(c2OCCC)Cc2cc(Br)cc(Cc3cc(cc1c3OCCC)/C=C/c1ccccc1)c2OCCC)/C=C/c1ccccc1
• 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: 25.7135 ± 0.0004 Å
• b: 9.5232 ± 0.0001 Å
• c: 19.8894 ± 0.0003 Å
• α: 90°
• β: 105.57°
• γ: 90°
• Cell volume: 4691.68 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No