Information card for entry 1553858

Structure parameters

• Formula: C90 H125 N3 O10
• Calculated formula: C90 H125 N3 O10
• SMILES: Oc1cc2c(OCCCCCCCC)cc1Cc1cc(O)c(cc1OCCCCCCCC)Cc1cc(O)c(cc1OCCCCCCCC)Cc1cc(O)c(cc1OCCCCCCCC)Cc1c(OCCCCCCCC)cc(c(O)c1)C2.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: A new approach for the synthesis of mono- and A1/A2-dihydroxy-substituted pillar[5]arenes and their complexation with alkyl alcohols in solution and in the solid state
• Authors of publication: Al-Azemi, Talal F.; Mohamod, Abdirahman A.; Vinodh, Mickey; Alipour, Fatemeh H.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 10
• a: 13.633 ± 0.004 Å
• b: 15.357 ± 0.004 Å
• c: 20.965 ± 0.005 Å
• α: 91.591 ± 0.007°
• β: 94.087 ± 0.007°
• γ: 111.251 ± 0.008°
• Cell volume: 4073.6 ± 1.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No