Information card for entry 4032963

Structure parameters

• Formula: C42 H46 O11
• Calculated formula: C42 H46 O11
• SMILES: O(c1c2cc(O)c(c1)Cc1cc(OC)c(cc1O)Cc1cc(O)c(cc1OC)Cc1cc(O)c(cc1OC)Cc1c(O)cc(c(OC)c1)C2)C.OCC
• Title of publication: Constitutional Isomers of Pentahydroxy-Functionalized Pillar[5]arenes: Synthesis, Characterization, and Crystal Structures.
• Authors of publication: Al-Azemi, Talal F; Vinodh, Mickey; Alipour, Fatemeh H.; Mohamod, Abdirahman A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10945 - 10952
• a: 14.289 ± 0.003 Å
• b: 23.102 ± 0.006 Å
• c: 20.977 ± 0.006 Å
• α: 90°
• β: 108.428 ± 0.008°
• γ: 90°
• Cell volume: 6570 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2471
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No