Information card for entry 4032960

Structure parameters

• Formula: C110 H140 O10
• Calculated formula: C110 H140 O10
• SMILES: O(c1cc2c(OCCCCCCCC)cc1Cc1cc(OCCCCCCCC)c(cc1OCc1ccccc1)Cc1cc(OCc3ccccc3)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCc1ccccc1)Cc1cc(OCCCCCCCC)c(cc1OCc1ccccc1)C2)Cc1ccccc1
• 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: 43.045 ± 0.01 Å
• b: 21.347 ± 0.005 Å
• c: 23.043 ± 0.005 Å
• α: 90°
• β: 104.773 ± 0.007°
• γ: 90°
• Cell volume: 20474 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2489
• Residual factor for significantly intense reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.3802
• Weighted residual factors for all reflections included in the refinement: 0.4289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No