Information card for entry 7116620

Structure parameters

• Formula: C39 H52 Cl3 O3
• Calculated formula: C39 H52 Cl3 O3
• Title of publication: Selective functionalization of methylene bridges of calix[6]arenes. Isolation and identification of stable conformers of methyl ether of p-tert-butylcalix[6]arene
• Authors of publication: Shafali Arora; Shivali Sharma; Venus S. Mithu; Chang Hee-Lee; Kamaljit Singh
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4227
• a: 9.807 ± 0.0004 Å
• b: 13.8699 ± 0.0009 Å
• c: 16.6745 ± 0.0011 Å
• α: 109.657 ± 0.006°
• β: 95.088 ± 0.004°
• γ: 107.141 ± 0.004°
• Cell volume: 1996.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No