Information card for entry 7204801

Structure parameters

• Formula: C78 H80 O4
• Calculated formula: C78 H80 O4
• SMILES: Oc1c2cc(C(C)(C)c3ccccc3)cc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(c4)C(C)(C)c2ccccc2)cc(c3)C(C)(C)c2ccccc2)cc(c1)C(C)(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: A more benign approach to the synthesis of calixarenes
• Authors of publication: Makha, Mohamed; Raston, Colin L.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Green Chemistry
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 158
• a: 27.15 ± 0.02 Å
• b: 14.785 ± 0.012 Å
• c: 31.326 ± 0.017 Å
• α: 90°
• β: 91.02 ± 0.05°
• γ: 90°
• Cell volume: 12573 ± 15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections: 1.34
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No