Information card for entry 7223656

Structure parameters

• Formula: C95.8 H131.4 O26 S14
• Calculated formula: C95.8 H131.4 O26 S14
• 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: 12.9732 ± 0.0018 Å
• b: 14.665 ± 0.002 Å
• c: 15.949 ± 0.002 Å
• α: 97.687 ± 0.002°
• β: 112.271 ± 0.002°
• γ: 98.894 ± 0.002°
• Cell volume: 2712.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2633
• Weighted residual factors for all reflections included in the refinement: 0.2742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No