Information card for entry 2203911

Structure parameters

• Common name: 5,11-bis(formyl)-25,26,27,28-tetra-benzoxycalix[4]arene
• Chemical name: 5,11-bis(formyl)-25,26,27,28-tetra-benzoxycalix[4]arene
• Formula: C58 H48 O6
• Calculated formula: C58 H48 O6
• SMILES: c12c(c(cc(c1)C=O)Cc1c(c(ccc1)Cc1c(c(cc(c1)C=O)Cc1c(c(ccc1)C2)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Title of publication: 5,17-Diformyl-25,26,27,28-tetrabenzyloxycalix[4]arene: functionalization of the upper rim of a calix[4]arene
• Authors of publication: Andreas Decken; Pierre D. Harvey; Jasmin Douville
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1170 - o1171
• a: 18.1209 ± 0.0013 Å
• b: 19.8137 ± 0.0014 Å
• c: 25.2396 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9062.1 ± 1.1 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes