Information card for entry 1519297

Structure parameters

• Formula: C42 H48 O8
• Calculated formula: C42 H48 O8
• SMILES: C(CC)Oc1c2cc(C(=O)O)cc1Cc1c(c(ccc1)Cc1c(c(cc(C(=O)O)c1)Cc1cccc(c1OCCC)C2)OCCC)OCCC
• Title of publication: 25,26,27,28-tetrakis(1-Propoxy)calix(4)arene-5,17-dicarboxylic acid
• Authors of publication: Gelbrich, Thomas; Light, Mark E.; Prokes, I.; Tucker, J. H. R.; Dudic, M.; Miyaji, H.; Hursthouse, Michael B.; Stibor, I.; Lhotak, P. L.; Brammer, L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 65
• a: 11.7592 ± 0.0004 Å
• b: 25.9714 ± 0.0009 Å
• c: 12.6411 ± 0.0005 Å
• α: 90°
• β: 96.581 ± 0.002°
• γ: 90°
• Cell volume: 3835.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1671
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No