Information card for entry 1553857

Structure parameters

• Formula: C44 H48 O12
• Calculated formula: C44 H48 O12
• SMILES: Oc1cc2c(OC)cc1Cc1cc(O)c(cc1OC)Cc1c(OC)cc(c(O)c1)Cc1cc(O)c(cc1OC)Cc1c(OC)cc(c(O)c1)C2.O=C(OCC)C
• 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: 12.791 ± 0.004 Å
• b: 20.978 ± 0.007 Å
• c: 14.779 ± 0.004 Å
• α: 90°
• β: 98.582 ± 0.007°
• γ: 90°
• Cell volume: 3921 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No