Information card for entry 7223662

Structure parameters

• Formula: C80 H112 O20 S8
• Calculated formula: C80 H112 O20 S8
• SMILES: Oc1cc(O)c2cc1[C@@H](c1c(cc(O)c([C@@H](c3c(O)cc(O)c(c3)[C@H](c3c(cc(O)c([C@H]2c2ccc(cc2)OC(C)C)c3)O)c2ccc(cc2)OC(C)C)c2ccc(cc2)OC(C)C)c1)O)c1ccc(cc1)OC(C)C.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(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: 12.108 ± 0.0012 Å
• b: 13.5922 ± 0.0013 Å
• c: 26.446 ± 0.003 Å
• α: 88.602 ± 0.001°
• β: 85.738 ± 0.001°
• γ: 83.463 ± 0.001°
• Cell volume: 4311.5 ± 0.8 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: 0.0995
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No