Information card for entry 7223653

Structure parameters

• Formula: C72 H92 O22 S6
• Calculated formula: C72 H92 O22 S6
• SMILES: c1(c(c(c2cc1[C@@H](c1c(c(c(O)c([C@@H](c3c(c(c(c(c3)[C@H](c3c(c(c(O)c([C@H]2c2ccc(OCC)cc2)c3)O)O)c2ccc(OCC)cc2)O)O)O)c2ccc(OCC)cc2)c1)O)O)c1ccc(OCC)cc1)O)O)O.O=S(C)C.S(C)(C)=O.S(C)(C)=O.O=S(C)C.S(C)(C)=O.S(C)(C)=O
• 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: 10.3128 ± 0.0004 Å
• b: 13.6528 ± 0.0005 Å
• c: 15.1819 ± 0.0006 Å
• α: 113.311 ± 0.002°
• β: 105.47 ± 0.002°
• γ: 95.699 ± 0.002°
• Cell volume: 1840.6 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No