Information card for entry 7122404

Structure parameters

• Formula: C64 H101 N3 O4
• Calculated formula: C64 H100 N3 O4
• Title of publication: Selective monoalkylation of p-tert-butylcalix-[4]-arene in a methyl carbonate ionic liquid.
• Authors of publication: Whiteside, R. E.; Gunaratne, H. Q. Nimal; Muzio, A. F. V.; Nockemann, P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 85
• Pages of publication: 12037 - 12040
• a: 15.3846 ± 0.0002 Å
• b: 15.7251 ± 0.0002 Å
• c: 24.2062 ± 0.0003 Å
• α: 90°
• β: 105.073 ± 0.001°
• γ: 90°
• Cell volume: 5654.59 ± 0.13 ų
• Cell temperature: 100 ± 0.18 K
• Ambient diffraction temperature: 100 ± 0.18 K
• Number of distinct elements: 4
• 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: 0.1026
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2881
• Weighted residual factors for all reflections included in the refinement: 0.2942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No