Information card for entry 7113180

Structure parameters

• Common name: Tetramethyl tetrahexyl Beta-Butylene dioxy Calix(4)Resorcinarene
• Formula: C74 H100 O9
• Calculated formula: C74 H100 O9
• SMILES: O1c2c3cc4c(OCC=CCOc5c(C4CCCCCC)cc4c(OCC=CCOc6c(C4CCCCCC)cc4c(OCC=CCOc7c(C4CCCCCC)cc(c(OCC=CC1)c7C)C3CCCCCC)c6C)c5C)c2C.O(C(=O)C)CC
• Title of publication: Synthesis of resorcin[4]arene cavitands by ring-closing metathesis
• Authors of publication: Parulekar, Sumedh N.; Muppalla, Kirankirti; Fronczek, Frank R.; Bisht, Kirpal S.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 46
• Pages of publication: 4901 - 4903
• a: 17.333 ± 0.002 Å
• b: 34.347 ± 0.004 Å
• c: 23.388 ± 0.002 Å
• α: 90°
• β: 110.583 ± 0.006°
• γ: 90°
• Cell volume: 13035 ± 2 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102321
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No