Information card for entry 2001911

Structure parameters

• Chemical name: tetramethyl tert-butylcalix[4]arene tetraketone
• Formula: C56 H72 O8
• Calculated formula: C56 H72 O8
• SMILES: CC(=O)COc1c2Cc3cc(cc(c3OCC(=O)C)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCC(=O)C)c3OCC(=O)C)C(C)(C)C)C(C)(C)C
• Title of publication: Tetramethyl <i>tert</i>-butylcalix[4]arene tetraketone
• Authors of publication: Ferguson, G.; Gallagher, J. F.; McKervey, M. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 3
• Pages of publication: 602 - 604
• a: 12.971 ± 0.003 Å
• b: 12.971 ± 0.003 Å
• c: 25.74 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3750 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 1.59
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No