Information card for entry 4511692

Structure parameters

• Common name: C-ethylpyrogallol[4]arene with xanthone
• Formula: C53 H60 O16
• Calculated formula: C53 H60 O16
• SMILES: Oc1c(O)c(O)c2C(c3cc(C(c4cc(C(c5c(O)c(O)c(O)c(C(c1c2)CC)c5)CC)c(O)c(O)c4O)CC)c(O)c(O)c3O)CC.O1c2ccccc2C(=O)c2c1cccc2.OC.OC(C)C
• Title of publication: Endo vs Exo Bowl: Complexation of Xanthone by Pyrogallol[4]arenes
• Authors of publication: Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4205
• a: 12.7479 ± 0.0003 Å
• b: 13.0603 ± 0.0003 Å
• c: 14.191 ± 0.0004 Å
• α: 98.372 ± 0.001°
• β: 90.522 ± 0.001°
• γ: 98.042 ± 0.001°
• Cell volume: 2313.47 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No