Information card for entry 7223660

Structure parameters

• Formula: C80 H120 O24 S12
• Calculated formula: C80 H120 O24 S12
• Title of publication: Syntheses and characterization of aryl-substituted pyrogallol[4]arenes and resorcin[4]arenes
• Authors of publication: Pfeiffer, Constance R.; Feaster, Kyle A.; Dalgarno, Scott J.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 222
• a: 13.6701 ± 0.0002 Å
• b: 16.5031 ± 0.0003 Å
• c: 21.1363 ± 0.0003 Å
• α: 90°
• β: 99.896 ± 0.001°
• γ: 90°
• Cell volume: 4697.38 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1532
• Residual factor for significantly intense reflections: 0.1465
• Weighted residual factors for significantly intense reflections: 0.4846
• Weighted residual factors for all reflections included in the refinement: 0.4988
• Goodness-of-fit parameter for all reflections included in the refinement: 2.554
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No